3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid

C15H20N2O4S2 — CID 167984660

IUPAC3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(=O)NCc1ccc(C(=O)NCCSSCCC(=O)O)cc1
InChIInChI=1S/C15H20N2O4S2/c1-11(18)17-10-12-2-4-13(5-3-12)15(21)16-7-9-23-22-8-6-14(19)20/h2-5H,6-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyZUMPAAJCKRKBFF-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.91
Rot. Bonds10

About 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 167984660) has the molecular formula C15H20N2O4S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID167984660
Molecular FormulaC15H20N2O4S2
Molecular Weight356.47 g/mol
Exact Mass356.09
IUPAC Name3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(=O)NCc1ccc(C(=O)NCCSSCCC(=O)O)cc1
InChIInChI=1S/C15H20N2O4S2/c1-11(18)17-10-12-2-4-13(5-3-12)15(21)16-7-9-23-22-8-6-14(19)20/h2-5H,6-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyZUMPAAJCKRKBFF-UHFFFAOYSA-N
XLogP1.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.91
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 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic 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

4-(acetamidomethyl)-N-ethylbenzamide
CID 20648409
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271
4-(acetamidomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699892
5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 62033572
4-(acetamidomethyl)-N-[2-(2-methylphenyl)ethyl]benzamide
CID 18195087
4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 82033642
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
4-(acetamidomethyl)-N-[[4-(diethylcarbamoyl)phenyl]methyl]benzamide
CID 39020952
4-(acetamidomethyl)-N-[4-(4-phenylmethoxyphenoxy)butyl]benzamide
CID 24672965
4-(acetamidomethyl)-N-[(2R)-2-methyl-3-methylsulfanylpropyl]benzamide
CID 97213094
4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422755

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid (CID 167984660) is 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid is CC(=O)NCc1ccc(C(=O)NCCSSCCC(=O)O)cc1.
What is the InChIKey of 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is ZUMPAAJCKRKBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S2/c1-11(18)17-10-12-2-4-13(5-3-12)15(21)16-7-9-23-22-8-6-14(19)20/h2-5H,6-10H2,1H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 356.47 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167984660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).