(2S)-4-(methylsulfanyl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 195642
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N[C@H](C(=O)O)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C19H23NO6S/c1-10-7-14(17-11(2)12(3)19(24)26-15(17)8-10)25-9-16(21)20-13(18(22)23)5-6-27-4/h7-8,13H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: PNDKVQMKIIPMSW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164251552
• PubChem CID: 1799059

CALCULATED PROPERTIES

• Acid pKa: 3.2483573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1952015
• LogD (pH = 7.4): -1.0095907
• Log P: 2.4269476
• Molar Refractivity: 102.1628 cm^3
• Polarizability: 39.56198 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds