(2R)-4-(methylsulfanyl)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase ID: 185207
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)O)CCSC)C)cc2)c1ccccc1
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C23H23NO6S/c1-14(22(26)24-19(23(27)28)10-11-31-2)29-16-8-9-17-18(15-6-4-3-5-7-15)13-21(25)30-20(17)12-16/h3-9,12-14,19H,10-11H2,1-2H3,(H,24,26)(H,27,28)/t14?,19-/m1/s1
• InChIKey: GOJXFELDYVOARB-JANGERMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(methylsulfanyl)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}butanoic acid
• IUPAC Traditional name: (2R)-4-(methylsulfanyl)-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}butanoic acid

Database IDs

• PubChem SID: 164241117
• PubChem CID: 16396212

CALCULATED PROPERTIES

• Acid pKa: 3.3994238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1324189
• LogD (pH = 7.4): -0.182519
• Log P: 3.2205439
• Molar Refractivity: 126.5291 cm^3
• Polarizability: 45.50051 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds