(2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 206033
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C
• InChI: InChI=1S/C19H23NO6S/c1-10-7-14(25-3)17-11(2)12(19(24)26-15(17)8-10)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: MVWVWRJIIXXRTM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261943
• PubChem CID: 1806538

CALCULATED PROPERTIES

• Acid pKa: 3.303144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10658299
• LogD (pH = 7.4): -1.3521426
• Log P: 2.073291
• Molar Refractivity: 102.3446 cm^3
• Polarizability: 39.56241 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