(2S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase ID: 204057
• Molecular Formular: C25H26N2O7
• Molecular Mass: 466.48314
• Monoisotopic Mass: 466.17400118
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H26N2O7/c1-14(2)23(25(31)32)27-20(28)12-26-21(29)13-33-19-10-9-17-18(16-7-5-4-6-8-16)11-22(30)34-24(17)15(19)3/h4-11,14,23H,12-13H2,1-3H3,(H,26,29)(H,27,28)(H,31,32)/t23-/m0/s1
• InChIKey: IRNWDXGCMSQOCN-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamido}acetamido)butanoic acid

Database IDs

• PubChem SID: 164259967
• PubChem CID: 1767646

CALCULATED PROPERTIES

• Acid pKa: 3.6092334
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.40953448
• LogD (pH = 7.4): -1.0438193
• Log P: 2.2959845
• Molar Refractivity: 131.7868 cm^3
• Polarizability: 47.28964 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