(2S)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 202032
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-2-3-9-17-13-23(27)31-21-14-18(10-11-19(17)21)30-15-22(26)25-20(24(28)29)12-16-7-5-4-6-8-16/h4-8,10-11,13-14,20H,2-3,9,12,15H2,1H3,(H,25,26)(H,28,29)/t20-/m0/s1
• InChIKey: ZSYSVZDAQKHYJN-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257942
• PubChem CID: 1762880

CALCULATED PROPERTIES

• Acid pKa: 3.4063246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7750549
• LogD (pH = 7.4): 0.4552698
• Log P: 3.8565795
• Molar Refractivity: 114.0978 cm^3
• Polarizability: 44.28062 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds