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

• ChemBase ID: 200217
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H19NO6/c1-12-15-8-7-14(23)10-18(15)28-21(27)16(12)11-19(24)22-17(20(25)26)9-13-5-3-2-4-6-13/h2-8,10,17,23H,9,11H2,1H3,(H,22,24)(H,25,26)/t17-/m0/s1
• InChIKey: LMTBHHZPNWMKCJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256127
• PubChem CID: 6851183

CALCULATED PROPERTIES

• Acid pKa: 3.4979367
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.42290875
• LogD (pH = 7.4): -1.1111954
• Log P: 2.4188735
• Molar Refractivity: 100.3514 cm^3
• Polarizability: 38.704857 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