4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid

C12H14N2O5S — CID 3768054

IUPAC4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-20-6-5-10(12(16)17)13-11(15)8-3-2-4-9(7-8)14(18)19/h2-4,7,10H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyQXXOOFQUSPEKGT-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.53
Rot. Bonds7

About 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid

4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid (PubChem CID 3768054) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid
PubChem CID3768054
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-20-6-5-10(12(16)17)13-11(15)8-3-2-4-9(7-8)14(18)19/h2-4,7,10H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyQXXOOFQUSPEKGT-UHFFFAOYSA-N
XLogP1.53
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid (CID 3768054) is 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid?
The InChIKey is QXXOOFQUSPEKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-20-6-5-10(12(16)17)13-11(15)8-3-2-4-9(7-8)14(18)19/h2-4,7,10H,5-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid?
4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid has a molecular weight of 298.32 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 3768054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).