SDF/Mol File of Phenylacetylglycine (C10H11NO3)
Identification of Phenylacetylglycine Chemical Compound
Chemical Formula | C10H11NO3 |
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Molecular Weight | 193.19924 g/mol |
IUPAC Name | 2-(2-phenylacetamido)acetic acid |
SMILES String | OC(=O)CNC(=O)Cc1ccccc1 |
InChI | InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) |
InChIKey | UTYVDVLMYQPLQB-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Phenylacetylglycine is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Phenylacetylglycine molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Phenylacetylglycine Molecule
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Chemical structure of Phenylacetylglycine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Phenylacetylglycine is available in chemical structure page of Phenylacetylglycine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of Phenylacetylglycine
The molecular weight of Phenylacetylglycine is available in molecular weight page of Phenylacetylglycine, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of Phenylacetylglycine
The chemical formula of Phenylacetylglycine is given in chemical formula page of Phenylacetylglycine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of Phenylacetylglycine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Phenylacetylglycine is:
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
It can provide a standard way to encode the molecular information of Phenylacetylglycine to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Phenylacetylglycine is:
InChIKey=UTYVDVLMYQPLQB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Phenylacetylglycine, but it needs to be linked to the full InChI to get back to the original structure of the Phenylacetylglycine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Phenylacetylglycine
The Phenylacetylglycine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Phenylacetylglycine including the registry numbers are listed below, if available:
- T5432838
- N-(2-Phenylacetyl)glycine, >=98.0% (qNMR)
- AR-1L0604
- N-(2-Phenylacetyl)glycine, analytical reference material
- P0131
- BBV-091855
- MFCD00021744
- ANW-43283
- 4350AE
- ZX-AN035468
- ALBB-019765
- [(Phenylacetyl)amino]acetic acid #
- HMS1433M15
- HMDB00821
- PHENACETURIC ACID 99+%
- O134PDX2SP
- Cambridge id 5117723
- Epitope ID:161307
- bmse000658
- N-(phenylacetyl)-Glycine
- phenylacetyl glycine
- Phenylac-Gly-OH
- Phenaceturate
- 2-(2-phenylacetylamino)acetic acid
- [(phenylacetyl)amino]acetate
- [(Phenylacetyl)amino]acetic acid
- ((phenylacetyl)amino)acetic acid
- 2-[(2-phenylacetyl)amino]acetic acid
- Glycine, N-(phenylacetyl)-
- N-(Phenylacetyl)glycine
- N-Phenacetylglycine
- 500-98-1
- N-Phenylacetylglycine
- Phenacetylglycine
- Phenaceturic acid
- Phenylacetylglycine
Phenylacetylglycine Identification Summary Frequently Asked Questions (FAQs)
What’s the Phenylacetylglycine formula? |
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C10H11NO3 |
How many atoms and what elements are included in the Phenylacetylglycine molecule? |
25 atom(s) - 11 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the Phenylacetylglycine structure? |
25 bond(s) - 14 non-H bond(s), 8 multiple bond(s), 4 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 secondary amide(s) (aliphatic), and 1 hydroxyl group(s) |
What’s the Phenylacetylglycine’s molar mass? |
193.19924 g/mol |
What’s the SMILES structure of Phenylacetylglycine? |
OC(=O)CNC(=O)Cc1ccccc1 |
What’s the InChI code of Phenylacetylglycine? |
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) |
What’s the InChIKey format of Phenylacetylglycine? |
UTYVDVLMYQPLQB-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).