(2S)-2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}propanoic acid

• ChemBase ID: 223563
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)N[C@H](C(=O)O)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccccc2c(c1)C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C21H20N2O5/c1-12(21(25)26)22-20(24)15-11-17(23-16-7-5-4-6-14(15)16)13-8-9-18(27-2)19(10-13)28-3/h4-12H,1-3H3,(H,22,24)(H,25,26)/t12-/m0/s1
• InChIKey: HGHRQEIEQLDTLM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}propanoic acid

Database IDs

• PubChem SID: 164279473
• PubChem CID: 49652321

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.1694846
• LogD (pH = 7.4): -0.33620784
• Log P: 2.8212955
• Molar Refractivity: 102.2235 cm^3
• Polarizability: 41.79483 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.7227683
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds