(2R)-2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 207700
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)CSC)Cc1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6S/c1-14-17-9-8-16(29-12-21(25)24-19(13-31-2)22(26)27)11-20(17)30-23(28)18(14)10-15-6-4-3-5-7-15/h3-9,11,19H,10,12-13H2,1-2H3,(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: DCZHXGSDQYDXDA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263610
• PubChem CID: 16401902

CALCULATED PROPERTIES

• Acid pKa: 3.229464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0264618
• LogD (pH = 7.4): -0.16408505
• Log P: 3.2760315
• Molar Refractivity: 117.1062 cm^3
• Polarizability: 45.50903 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