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

• ChemBase ID: 193010
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C27H31NO6/c1-3-4-5-9-12-22-18(2)21-14-13-20(16-24(21)34-27(22)32)33-17-25(29)28-23(26(30)31)15-19-10-7-6-8-11-19/h6-8,10-11,13-14,16,23H,3-5,9,12,15,17H2,1-2H3,(H,28,29)(H,30,31)/t23-/m0/s1
• InChIKey: TZBDNQFYNGKIER-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248920
• PubChem CID: 16397976

CALCULATED PROPERTIES

• Acid pKa: 3.4051514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0586205
• LogD (pH = 7.4): 1.7396581
• Log P: 5.1412673
• Molar Refractivity: 127.6569 cm^3
• Polarizability: 49.793686 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds