(2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 200479
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c12c(c(cc(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H19NO6/c1-12-17(23)8-7-15-14(11-19(25)28-20(12)15)10-18(24)22-16(21(26)27)9-13-5-3-2-4-6-13/h2-8,11,16,23H,9-10H2,1H3,(H,22,24)(H,26,27)/t16-/m0/s1
• InChIKey: YENQSFQDAPRFCL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164256389
• PubChem CID: 6851192

CALCULATED PROPERTIES

• Acid pKa: 3.42605
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.47326046
• LogD (pH = 7.4): -0.9219353
• Log P: 2.5367446
• Molar Refractivity: 101.0355 cm^3
• Polarizability: 38.63201 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds