3-[(4-methoxyphenyl)carbamoyl]-2-{[2-(5-methyl-1H-indol-3-yl)ethyl]amino}propanoic acid

• ChemBase ID: 219762
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: [nH]1cc(c2c1ccc(c2)C)CCNC(CC(=O)Nc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(C(=O)O)NCCc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C22H25N3O4/c1-14-3-8-19-18(11-14)15(13-24-19)9-10-23-20(22(27)28)12-21(26)25-16-4-6-17(29-2)7-5-16/h3-8,11,13,20,23-24H,9-10,12H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: FEISMJSLHMOZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)carbamoyl]-2-{[2-(5-methyl-1H-indol-3-yl)ethyl]amino}propanoic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)carbamoyl]-2-{[2-(5-methyl-1H-indol-3-yl)ethyl]amino}propanoic acid

Database IDs

• PubChem SID: 164275672
• PubChem CID: 16409653

CALCULATED PROPERTIES

• Acid pKa: 1.5692594
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.64255667
• LogD (pH = 7.4): 0.6418108
• Log P: 0.6425638
• Molar Refractivity: 111.5431 cm^3
• Polarizability: 43.606495 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds