(2R)-2-{2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(benzylsulfanyl)propanoic acid

• ChemBase ID: 205626
• Molecular Formular: C30H29NO6S
• Molecular Mass: 531.61936
• Monoisotopic Mass: 531.17155865
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C30H29NO6S/c1-19-13-25(28-20(2)23(30(35)37-26(28)14-19)15-21-9-5-3-6-10-21)36-16-27(32)31-24(29(33)34)18-38-17-22-11-7-4-8-12-22/h3-14,24H,15-18H2,1-2H3,(H,31,32)(H,33,34)/t24-/m0/s1
• InChIKey: YJYQFVAYKWTSMX-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(benzylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxy]acetamido}-3-(benzylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164261536
• PubChem CID: 1774376

CALCULATED PROPERTIES

• Acid pKa: 3.3569329
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.281451
• LogD (pH = 7.4): 1.9967419
• Log P: 5.410148
• Molar Refractivity: 146.8092 cm^3
• Polarizability: 56.844334 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