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

• ChemBase ID: 181285
• Molecular Formular: C22H21NO6S
• Molecular Mass: 427.47024
• Monoisotopic Mass: 427.1089584
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@@H](C(=O)O)CCSC)cc2)c1ccccc1
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H21NO6S/c1-30-10-9-18(22(26)27)23-20(24)13-28-15-7-8-16-17(14-5-3-2-4-6-14)12-21(25)29-19(16)11-15/h2-8,11-12,18H,9-10,13H2,1H3,(H,23,24)(H,26,27)/t18-/m1/s1
• InChIKey: YWBXLSJSEFUEKN-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237195
• PubChem CID: 1551918

CALCULATED PROPERTIES

• Acid pKa: 3.31926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48721734
• LogD (pH = 7.4): -0.7701718
• Log P: 2.6517797
• Molar Refractivity: 122.0352 cm^3
• Polarizability: 43.665363 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds