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

• ChemBase ID: 215560
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)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)Cc1ccccc1)C
• InChI: InChI=1S/C29H30N2O7/c1-14-18(5)37-25-16(3)26-21(12-20(14)25)15(2)22(29(36)38-26)13-24(32)30-17(4)27(33)31-23(28(34)35)11-19-9-7-6-8-10-19/h6-10,12,17,23H,11,13H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/t17-,23-/m1/s1
• InChIKey: WVOQHODGGNWHQF-UZUQRXQVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271470
• PubChem CID: 16406136

CALCULATED PROPERTIES

• Acid pKa: 3.8601289
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9273
• LogD (pH = 7.4): 0.33770952
• Log P: 3.5714474
• Molar Refractivity: 139.7411 cm^3
• Polarizability: 54.480656 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds