(2S)-4-(methylsulfanyl)-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}butanoic acid

• ChemBase ID: 213641
• Molecular Formular: C21H19NO5S
• Molecular Mass: 397.44426
• Monoisotopic Mass: 397.09839371
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(C(=O)N[C@H](C(=O)O)CCSC)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cccc(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H19NO5S/c1-28-10-9-17(20(24)25)22-19(23)15-7-4-6-13(11-15)16-12-14-5-2-3-8-18(14)27-21(16)26/h2-8,11-12,17H,9-10H2,1H3,(H,22,23)(H,24,25)/t17-/m0/s1
• InChIKey: NTJKURAXZRNXPI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[3-(2-oxochromen-3-yl)phenyl]formamido}butanoic acid

Database IDs

• PubChem SID: 164269551
• PubChem CID: 7096567

CALCULATED PROPERTIES

• Acid pKa: 3.3735583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1110542
• LogD (pH = 7.4): -0.18552107
• Log P: 3.2239397
• Molar Refractivity: 107.643 cm^3
• Polarizability: 40.98758 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds