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

• ChemBase ID: 200892
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@@H](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C25H27NO6/c1-4-5-9-18-14-21(27)32-23-15(2)20(13-12-19(18)23)31-16(3)24(28)26-22(25(29)30)17-10-7-6-8-11-17/h6-8,10-14,16,22H,4-5,9H2,1-3H3,(H,26,28)(H,29,30)/t16?,22-/m0/s1
• InChIKey: RVDSMTWQSNUNLV-XLDIYJRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164256802
• PubChem CID: 16399738

CALCULATED PROPERTIES

• Acid pKa: 3.4182892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5800292
• LogD (pH = 7.4): 1.2518779
• Log P: 4.650104
• Molar Refractivity: 118.8779 cm^3
• Polarizability: 46.040215 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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