5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid

C13H16N2O4S2 — CID 20813442

IUPAC5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid
SMILESCSSCCC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C13H16N2O4S2/c1-8(16)14-9-3-4-11(10(7-9)13(18)19)15-12(17)5-6-21-20-2/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyIIYIAZWQQBOIAO-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.68
Rot. Bonds7

About 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid

5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid (PubChem CID 20813442) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid
PubChem CID20813442
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid
SMILESCSSCCC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C13H16N2O4S2/c1-8(16)14-9-3-4-11(10(7-9)13(18)19)15-12(17)5-6-21-20-2/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyIIYIAZWQQBOIAO-UHFFFAOYSA-N
XLogP2.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid
CID 62836110
5-acetamido-2-[(2-acetamidoacetyl)amino]benzoic acid
CID 24705583
5-acetamido-2-(but-3-ynoylamino)benzoic acid
CID 114028463
5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
CID 63957483
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
2-(3-acetamidopropanoylamino)-5-hydroxybenzoic acid
CID 61405990
5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid
CID 62638607
5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962
5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283056
5-acetamido-2-(ethylsulfamoylamino)benzoic acid
CID 114805338

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid?
The IUPAC name of 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid (CID 20813442) is 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid.
What is the SMILES notation for 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid?
The canonical SMILES for 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid is CSSCCC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O.
What is the InChIKey of 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid?
The InChIKey is IIYIAZWQQBOIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-8(16)14-9-3-4-11(10(7-9)13(18)19)15-12(17)5-6-21-20-2/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid?
5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid has a molecular weight of 328.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid is sourced from PubChem (CID 20813442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).