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

• ChemBase ID: 215034
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@@H](C(=O)NCCC(=O)O)Cc1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N[C@@H](C(=O)NCCC(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C29H30N2O7/c1-16-15-37-26-18(3)27-22(14-21(16)26)17(2)20(29(36)38-27)9-10-24(32)31-23(13-19-7-5-4-6-8-19)28(35)30-12-11-25(33)34/h4-8,14-15,23H,9-13H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/t23-/m1/s1
• InChIKey: DUIGTZOOFVOSJN-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270944
• PubChem CID: 16405683

CALCULATED PROPERTIES

• Acid pKa: 4.155172
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1235006
• LogD (pH = 7.4): 0.42124456
• Log P: 3.4847033
• Molar Refractivity: 139.3979 cm^3
• Polarizability: 54.55773 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds