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

• ChemBase ID: 180762
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H19NO6/c1-13-9-20(24)28-18-11-15(7-8-16(13)18)27-12-19(23)22-17(21(25)26)10-14-5-3-2-4-6-14/h2-9,11,17H,10,12H2,1H3,(H,22,23)(H,25,26)/t17-/m0/s1
• InChIKey: WLVLNHCHUWZKKC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236672
• PubChem CID: 1184659

CALCULATED PROPERTIES

• Acid pKa: 3.4076192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44258744
• LogD (pH = 7.4): -0.8781048
• Log P: 2.5228736
• Molar Refractivity: 100.2948 cm^3
• Polarizability: 38.774273 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds