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

• ChemBase ID: 201038
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C23H23NO6S/c1-14-17-9-8-16(29-2)10-20(17)30-23(28)18(14)11-21(25)24-19(22(26)27)13-31-12-15-6-4-3-5-7-15/h3-10,19H,11-13H2,1-2H3,(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: JJZULQDAXVBERY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256948
• PubChem CID: 1758869

CALCULATED PROPERTIES

• Acid pKa: 3.514992
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98744005
• LogD (pH = 7.4): -0.4061565
• Log P: 2.9646976
• Molar Refractivity: 117.2538 cm^3
• Polarizability: 45.511307 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