(2R)-3-(benzylsulfanyl)-2-[(2S)-3-methyl-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]propanoic acid

• ChemBase ID: 214802
• Molecular Formular: C32H36N2O7S
• Molecular Mass: 592.70244
• Monoisotopic Mass: 592.2243225
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CSCc1ccccc1)C(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@H](C(=O)N[C@H](C(=O)O)CSCc1ccccc1)C(C)C
• InChI: InChI=1S/C32H36N2O7S/c1-16(2)27(30(36)33-25(31(37)38)15-42-14-21-10-8-7-9-11-21)34-26(35)13-24-18(4)23-12-22-17(3)20(6)40-28(22)19(5)29(23)41-32(24)39/h7-12,16,25,27H,13-15H2,1-6H3,(H,33,36)(H,34,35)(H,37,38)/t25-,27-/m0/s1
• InChIKey: DQSFJSGTCYTDJN-BDYUSTAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[(2S)-3-methyl-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[(2S)-3-methyl-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanamido]propanoic acid

Database IDs

• PubChem SID: 164270712
• PubChem CID: 16405478

CALCULATED PROPERTIES

• Acid pKa: 3.939292
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2910244
• LogD (pH = 7.4): 1.6660178
• Log P: 4.858873
• Molar Refractivity: 161.1568 cm^3
• Polarizability: 63.060734 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds