(2R)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(benzylsulfanyl)propanoic acid

• ChemBase ID: 207096
• Molecular Formular: C30H29NO6S
• Molecular Mass: 531.61936
• Monoisotopic Mass: 531.17155865
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H29NO6S/c1-19-23-13-14-26(20(2)28(23)37-30(35)24(19)15-21-9-5-3-6-10-21)36-16-27(32)31-25(29(33)34)18-38-17-22-11-7-4-8-12-22/h3-14,25H,15-18H2,1-2H3,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: DSMDLKVMIKARRM-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(benzylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(benzylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164263006
• PubChem CID: 1778018

CALCULATED PROPERTIES

• Acid pKa: 3.535928
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.45304
• LogD (pH = 7.4): 2.0458052
• Log P: 5.410148
• Molar Refractivity: 146.8092 cm^3
• Polarizability: 56.844265 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