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

• ChemBase ID: 181292
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-13-10-20(24)29-19-12-16(8-9-17(13)19)28-14(2)21(25)23-18(22(26)27)11-15-6-4-3-5-7-15/h3-10,12,14,18H,11H2,1-2H3,(H,23,25)(H,26,27)/t14?,18-/m0/s1
• InChIKey: AQQSKAPNJWFLNT-IBYPIGCZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237202
• PubChem CID: 16395171

CALCULATED PROPERTIES

• Acid pKa: 3.47641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0772957
• LogD (pH = 7.4): -0.29066062
• Log P: 3.0916378
• Molar Refractivity: 104.7887 cm^3
• Polarizability: 40.608734 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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