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

• ChemBase ID: 198402
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C26H29NO6/c1-4-5-11-19-15-23(28)33-24-16(2)22(13-12-20(19)24)32-17(3)25(29)27-21(26(30)31)14-18-9-7-6-8-10-18/h6-10,12-13,15,17,21H,4-5,11,14H2,1-3H3,(H,27,29)(H,30,31)/t17?,21-/m0/s1
• InChIKey: OHRQEFNQXGUMTM-LFABVHOISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254312
• PubChem CID: 16399173

CALCULATED PROPERTIES

• Acid pKa: 3.5757303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0200036
• LogD (pH = 7.4): 1.5874087
• Log P: 4.938765
• Molar Refractivity: 123.6329 cm^3
• Polarizability: 47.881535 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