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

• ChemBase ID: 201972
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C24H25NO6S/c1-15-18-9-8-17(30-2)12-21(18)31-24(29)19(15)10-11-22(26)25-20(23(27)28)14-32-13-16-6-4-3-5-7-16/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,25,26)(H,27,28)/t20-/m0/s1
• InChIKey: PQCZWKSTDBSXNP-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257882
• PubChem CID: 1762681

CALCULATED PROPERTIES

• Acid pKa: 3.622448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5355543
• LogD (pH = 7.4): 0.074187614
• Log P: 3.4092662
• Molar Refractivity: 121.8548 cm^3
• Polarizability: 47.34752 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