(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 201631
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-3-4-10-18-14-23(28)32-24-16(2)21(12-11-19(18)24)31-15-22(27)26-20(25(29)30)13-17-8-6-5-7-9-17/h5-9,11-12,14,20H,3-4,10,13,15H2,1-2H3,(H,26,27)(H,29,30)/t20-/m0/s1
• InChIKey: JCUJHHAQRQYQRF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164257541
• PubChem CID: 1761212

CALCULATED PROPERTIES

• Acid pKa: 3.5137641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.391563
• LogD (pH = 7.4): 0.9987709
• Log P: 4.370001
• Molar Refractivity: 119.139 cm^3
• Polarizability: 46.044117 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds