(2R)-3-(benzylsulfanyl)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 206370
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C23H23NO6S/c1-14-15(2)23(28)30-20-10-17(8-9-18(14)20)29-11-21(25)24-19(22(26)27)13-31-12-16-6-4-3-5-7-16/h3-10,19H,11-13H2,1-2H3,(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: LXDVJIGPJWUIMN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164262280
• PubChem CID: 1807559

CALCULATED PROPERTIES

• Acid pKa: 3.4412735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2702981
• LogD (pH = 7.4): -0.07375548
• Log P: 3.3183541
• Molar Refractivity: 117.072 cm^3
• Polarizability: 45.510864 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