(2S)-4-(methylsulfanyl)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoic acid

• ChemBase ID: 213532
• Molecular Formular: C15H16N2O5S
• Molecular Mass: 336.36294
• Monoisotopic Mass: 336.07799262
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C15H16N2O5S/c1-23-7-6-11(14(19)20)17-15(21)16-10-3-4-12-9(8-10)2-5-13(18)22-12/h2-5,8,11H,6-7H2,1H3,(H,19,20)(H2,16,17,21)/t11-/m0/s1
• InChIKey: YBMAOYXLKNVQHK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[(2-oxochromen-6-yl)carbamoyl]amino}butanoic acid

Database IDs

• PubChem SID: 164269442
• PubChem CID: 7096469

CALCULATED PROPERTIES

• Acid pKa: 3.4707203
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41042906
• LogD (pH = 7.4): -1.7745484
• Log P: 1.6093764
• Molar Refractivity: 87.6522 cm^3
• Polarizability: 32.74249 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds