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

• ChemBase ID: 194763
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-14(2)22(23(27)28)25-21(26)13-30-17-9-10-18-15(3)19(24(29)31-20(18)12-17)11-16-7-5-4-6-8-16/h4-10,12,14,22H,11,13H2,1-3H3,(H,25,26)(H,27,28)/t22-/m0/s1
• InChIKey: BZAPQZMGZQLMTE-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250673
• PubChem CID: 1798232

CALCULATED PROPERTIES

• Acid pKa: 3.328275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.571976
• LogD (pH = 7.4): 0.30800718
• Log P: 3.7279656
• Molar Refractivity: 113.7245 cm^3
• Polarizability: 44.280033 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds