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

• ChemBase ID: 200287
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H19NO6/c1-27-15-7-8-16-14(11-20(24)28-18(16)12-15)10-19(23)22-17(21(25)26)9-13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,23)(H,25,26)/t17-/m0/s1
• InChIKey: HWTVWAGOBQNPDI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256197
• PubChem CID: 1757484

CALCULATED PROPERTIES

• Acid pKa: 3.452815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13222733
• LogD (pH = 7.4): -1.2197311
• Log P: 2.169217
• Molar Refractivity: 100.4766 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

• Classification: Derivatives & analogs of Natural Compounds