4-[(2R)-2-phenyl-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanoic acid

• ChemBase ID: 211588
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)NCCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C29H30N2O7/c1-16-18(3)37-23-15-24-22(14-21(16)23)17(2)20(29(36)38-24)11-12-25(32)31-27(19-8-5-4-6-9-19)28(35)30-13-7-10-26(33)34/h4-6,8-9,14-15,27H,7,10-13H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/t27-/m1/s1
• InChIKey: ACJVKFIPIKZLHG-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-phenyl-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-2-phenyl-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]butanoic acid

Database IDs

• PubChem SID: 164267498
• PubChem CID: 16403952

CALCULATED PROPERTIES

• Acid pKa: 4.0619426
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7207302
• LogD (pH = 7.4): 0.048356473
• Log P: 3.1708434
• Molar Refractivity: 139.5064 cm^3
• Polarizability: 54.551506 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