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

• ChemBase ID: 206789
• Molecular Formular: C26H28N2O7
• Molecular Mass: 480.50972
• Monoisotopic Mass: 480.18965125
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H28N2O7/c1-15(2)24(25(31)32)28-22(29)13-27-23(30)14-34-18-9-10-19-16(3)20(26(33)35-21(19)12-18)11-17-7-5-4-6-8-17/h4-10,12,15,24H,11,13-14H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t24-/m0/s1
• InChIKey: LHHPERHKQLMHSR-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262699
• PubChem CID: 1777203

CALCULATED PROPERTIES

• Acid pKa: 3.5969584
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7243906
• LogD (pH = 7.4): -0.72142506
• Log P: 2.6226823
• Molar Refractivity: 126.528 cm^3
• Polarizability: 49.203274 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds