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

• ChemBase ID: 213625
• Molecular Formular: C26H24N2O7
• Molecular Mass: 476.47796
• Monoisotopic Mass: 476.15835112
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@@H](C(=O)NCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@H](c1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C26H24N2O7/c1-13-15(3)34-20-11-21-18(9-17(13)20)14(2)19(26(33)35-21)10-22(29)28-24(16-7-5-4-6-8-16)25(32)27-12-23(30)31/h4-9,11,24H,10,12H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)/t24-/m1/s1
• InChIKey: YRCQQJWAVBBIPY-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269535
• PubChem CID: 16405147

CALCULATED PROPERTIES

• Acid pKa: 3.7618442
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.461545
• LogD (pH = 7.4): -1.0789074
• Log P: 2.2006006
• Molar Refractivity: 125.451 cm^3
• Polarizability: 49.041264 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds