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

• ChemBase ID: 203447
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)N[C@H](C(=O)O)CCSCC
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCSCC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C19H23NO6S/c1-4-27-8-7-14(18(23)24)20-16(22)9-13-10(2)12-5-6-15(21)11(3)17(12)26-19(13)25/h5-6,14,21H,4,7-9H2,1-3H3,(H,20,22)(H,23,24)/t14-/m0/s1
• InChIKey: GYSUNRIZRDUUCF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259357
• PubChem CID: 6351836

CALCULATED PROPERTIES

• Acid pKa: 3.5304153
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.21718335
• LogD (pH = 7.4): -1.2474196
• Log P: 2.180427
• Molar Refractivity: 102.6601 cm^3
• Polarizability: 39.494316 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds