SDF/Mol File of BOC-ARG(MBS)-OH (C18H28N4O7S)
Identification of BOC-ARG(MBS)-OH Chemical Compound
| Chemical Formula | C18H28N4O7S |
|---|---|
| Molecular Weight | 444.50252 g/mol |
| IUPAC Name | (2S)-5-[(E)-[amino(4-methoxybenzene)sulfonamidomethylidene]amino]-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid |
| SMILES String | COc1ccc(cc1)S(=O)(=O)NC(N)=NCCCC(NC(=O)OC(C)(C)C)C(O)=O |
| InChI | InChI=1S/C18H28N4O7S/c1-18(2,3)29-17(25)21-14(15(23)24)6-5-11-20-16(19)22-30(26,27)13-9-7-12(28-4)8-10-13/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m0/s1 |
| InChIKey | AYUPPTBECADHBL-AWEZNQCLSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of BOC-ARG(MBS)-OH 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 BOC-ARG(MBS)-OH 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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- CAS #: 64-17-5
- Formula: C2H5OH
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying BOC-ARG(MBS)-OH Molecule
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Chemical structure of BOC-ARG(MBS)-OH
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of BOC-ARG(MBS)-OH is available in chemical structure page of BOC-ARG(MBS)-OH, 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 BOC-ARG(MBS)-OH
The molecular weight of BOC-ARG(MBS)-OH is available in molecular weight page of BOC-ARG(MBS)-OH, 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 BOC-ARG(MBS)-OH
The chemical formula of BOC-ARG(MBS)-OH is given in chemical formula page of BOC-ARG(MBS)-OH, 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 BOC-ARG(MBS)-OH
An alternative way of expressing structural information in text format is InChI. The full standard InChI of BOC-ARG(MBS)-OH is:
InChI=1S/C18H28N4O7S/c1-18(2,3)29-17(25)21-14(15(23)24)6-5-11-20-16(19)22-30(26,27)13-9-7-12(28-4)8-10-13/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m0/s1
It can provide a standard way to encode the molecular information of BOC-ARG(MBS)-OH 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 BOC-ARG(MBS)-OH is:
InChIKey=AYUPPTBECADHBL-AWEZNQCLSA-N
The InChIKey may allow easier web searches for BOC-ARG(MBS)-OH, but it needs to be linked to the full InChI to get back to the original structure of the BOC-ARG(MBS)-OH since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of BOC-ARG(MBS)-OH
The BOC-ARG(MBS)-OH compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of BOC-ARG(MBS)-OH including the registry numbers are listed below, if available:
- C18H28N4O7S
- 58810-09-6
- BOC-ARG(MBS)-OH
- 6270AH
BOC-ARG(MBS)-OH Identification Summary Frequently Asked Questions (FAQs)
| What’s the BOC-ARG(MBS)-OH formula? |
|---|
| C18H28N4O7S |
| How many atoms and what elements are included in the BOC-ARG(MBS)-OH molecule? |
| 58 atom(s) - 28 Hydrogen atom(s), 18 Carbon atom(s), 4 Nitrogen atom(s), 7 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the BOC-ARG(MBS)-OH structure? |
| 58 bond(s) - 30 non-H bond(s), 11 multiple bond(s), 12 rotatable bond(s), 5 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 (thio-) carbamate(s) (aliphatic), 1 guanidine derivative(s), 1 primary amine(s) (aliphatic), 1 hydroxyl group(s), 1 ether(s) (aromatic), and 1 sulfonamide(s) (thio-/dithio-) |
| What’s the BOC-ARG(MBS)-OH’s molar mass? |
| 444.50252 g/mol |
| What’s the SMILES structure of BOC-ARG(MBS)-OH? |
| COc1ccc(cc1)S(=O)(=O)NC(N)=NCCCC(NC(=O)OC(C)(C)C)C(O)=O |
| What’s the InChI code of BOC-ARG(MBS)-OH? |
| InChI=1S/C18H28N4O7S/c1-18(2,3)29-17(25)21-14(15(23)24)6-5-11-20-16(19)22-30(26,27)13-9-7-12(28-4)8-10-13/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m0/s1 |
| What’s the InChIKey format of BOC-ARG(MBS)-OH? |
| AYUPPTBECADHBL-AWEZNQCLSA-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).