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

• ChemBase ID: 182395
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@H](C(=O)O)C(C)C)C)cc2)c1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H23NO6/c1-13(2)21(23(27)28)24-22(26)14(3)29-16-9-10-17-18(15-7-5-4-6-8-15)12-20(25)30-19(17)11-16/h4-14,21H,1-3H3,(H,24,26)(H,27,28)/t14?,21-/m0/s1
• InChIKey: DFGVBCRALAMJNR-YNNZGITBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238305
• PubChem CID: 16395435

CALCULATED PROPERTIES

• Acid pKa: 3.4015956
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3705627
• LogD (pH = 7.4): 0.05409705
• Log P: 3.4566107
• Molar Refractivity: 118.436 cm^3
• Polarizability: 42.43581 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *D-isomer
• Classification: Rare Derivatives of Natural Compounds