(2S)-3-methyl-2-(2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase ID: 207134
• Molecular Formular: C24H24N2O7
• Molecular Mass: 452.45656
• Monoisotopic Mass: 452.15835112
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H24N2O7/c1-14(2)23(24(30)31)26-20(27)12-25-21(28)13-32-16-8-9-17-18(15-6-4-3-5-7-15)11-22(29)33-19(17)10-16/h3-11,14,23H,12-13H2,1-2H3,(H,25,28)(H,26,27)(H,30,31)/t23-/m0/s1
• InChIKey: ZLBYSHDOWOXWLV-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamido}acetamido)butanoic acid

Database IDs

• PubChem SID: 164263044
• PubChem CID: 1778153

CALCULATED PROPERTIES

• Acid pKa: 3.5948482
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.11776388
• LogD (pH = 7.4): -1.5622778
• Log P: 1.7825632
• Molar Refractivity: 126.7456 cm^3
• Polarizability: 45.529408 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds