2-[(2-benzamidophenyl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 194441
• Molecular Formular: C19H20N2O4S
• Molecular Mass: 372.4381
• Monoisotopic Mass: 372.11437813
• SMILES: C(=O)(c1c(NC(=O)c2ccccc2)cccc1)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C19H20N2O4S/c1-26-12-11-16(19(24)25)21-18(23)14-9-5-6-10-15(14)20-17(22)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: XQBVUFHOZSSWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-benzamidophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2-benzamidophenyl)formamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164250351
• PubChem CID: 3841279

CALCULATED PROPERTIES

• Acid pKa: 3.3587105
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3606051
• LogD (pH = 7.4): 0.074348964
• Log P: 3.487623
• Molar Refractivity: 103.2338 cm^3
• Polarizability: 38.569187 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds