(2S)-2-{[(2,4-dimethoxyphenyl)carbamoyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 213807
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O5/c1-24-13-8-9-14(16(11-13)25-2)19-18(23)20-15(17(21)22)10-12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3,(H,21,22)(H2,19,20,23)/t15-/m0/s1
• InChIKey: FPSWOUCNZRDBMV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2,4-dimethoxyphenyl)carbamoyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(2,4-dimethoxyphenyl)carbamoyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164269717
• PubChem CID: 945831

CALCULATED PROPERTIES

• Acid pKa: 3.4810152
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.47889906
• LogD (pH = 7.4): -0.8921556
• Log P: 2.4888182
• Molar Refractivity: 92.6183 cm^3
• Polarizability: 35.204517 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds