(2S)-4-(methylsulfanyl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 195033
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H23NO6S/c1-10-11(2)19(24)26-17-12(3)15(6-5-13(10)17)25-9-16(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: VCHGRYJSKCAOQO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250943
• PubChem CID: 1798636

CALCULATED PROPERTIES

• Acid pKa: 3.4539735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39107037
• LogD (pH = 7.4): -0.9616808
• Log P: 2.4269476
• Molar Refractivity: 102.1628 cm^3
• Polarizability: 39.561916 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