(2R)-3-(benzylsulfanyl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 198642
• Molecular Formular: C25H27NO6S
• Molecular Mass: 469.54998
• Monoisotopic Mass: 469.15590859
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C25H27NO6S/c1-15-18-9-11-21(31-3)16(2)23(18)32-25(30)19(15)10-12-22(27)26-20(24(28)29)14-33-13-17-7-5-4-6-8-17/h4-9,11,20H,10,12-14H2,1-3H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: DRPDQJXWWGSWPA-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164254552
• PubChem CID: 1753032

CALCULATED PROPERTIES

• Acid pKa: 3.644419
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0701852
• LogD (pH = 7.4): 0.5956646
• Log P: 3.9226878
• Molar Refractivity: 126.896 cm^3
• Polarizability: 49.110794 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds