(2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 198989
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C19H23NO6S/c1-10-12-5-6-15(25-3)11(2)17(12)26-19(24)13(10)9-16(21)20-14(18(22)23)7-8-27-4/h5-6,14H,7-9H2,1-4H3,(H,20,21)(H,22,23)/t14-/m0/s1
• InChIKey: ZZMVRUSAIXYIFW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164254899
• PubChem CID: 1803476

CALCULATED PROPERTIES

• Acid pKa: 3.4611053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.044254493
• LogD (pH = 7.4): -1.3133501
• Log P: 2.073291
• Molar Refractivity: 102.3446 cm^3
• Polarizability: 39.562332 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