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

• ChemBase ID: 195120
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)Cc1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C25H27NO6/c1-4-15(2)23(24(28)29)26-22(27)14-31-18-10-11-19-16(3)20(25(30)32-21(19)13-18)12-17-8-6-5-7-9-17/h5-11,13,15,23H,4,12,14H2,1-3H3,(H,26,27)(H,28,29)/t15-,23-/m0/s1
• InChIKey: DMWOBBWCACNISE-WNSKOXEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251030
• PubChem CID: 1798749

CALCULATED PROPERTIES

• Acid pKa: 3.4155025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.099792
• LogD (pH = 7.4): 0.7735883
• Log P: 4.1725345
• Molar Refractivity: 118.3255 cm^3
• Polarizability: 46.117126 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds