(2S)-2-[3-(1H-indol-1-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 223191
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: n1(ccc2c1cccc2)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H20N2O3/c23-19(11-13-22-12-10-16-8-4-5-9-18(16)22)21-17(20(24)25)14-15-6-2-1-3-7-15/h1-10,12,17H,11,13-14H2,(H,21,23)(H,24,25)/t17-/m0/s1
• InChIKey: PJFOZYYFMJQWHL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(1H-indol-1-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[3-(indol-1-yl)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164279101
• PubChem CID: 9292226

CALCULATED PROPERTIES

• Acid pKa: 4.085466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7028667
• LogD (pH = 7.4): 0.022468891
• Log P: 3.1304872
• Molar Refractivity: 94.7416 cm^3
• Polarizability: 37.896214 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds