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

• ChemBase ID: 205969
• Molecular Formular: C29H27NO6S
• Molecular Mass: 517.59278
• Monoisotopic Mass: 517.15590859
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H27NO6S/c1-19-23-13-12-22(15-26(23)36-29(34)24(19)14-20-8-4-2-5-9-20)35-16-27(31)30-25(28(32)33)18-37-17-21-10-6-3-7-11-21/h2-13,15,25H,14,16-18H2,1H3,(H,30,31)(H,32,33)/t25-/m0/s1
• InChIKey: XDWFPOZICRATHJ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261879
• PubChem CID: 1806315

CALCULATED PROPERTIES

• Acid pKa: 3.4405832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8480089
• LogD (pH = 7.4): 1.50443
• Log P: 4.8967266
• Molar Refractivity: 141.768 cm^3
• Polarizability: 55.07889 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds