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

• ChemBase ID: 222875
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: n1(ccc2c1cccc2)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O3/c22-18(13-21-11-10-15-8-4-5-9-17(15)21)20-16(19(23)24)12-14-6-2-1-3-7-14/h1-11,16H,12-13H2,(H,20,22)(H,23,24)/t16-/m0/s1
• InChIKey: SNHIZCXHYYBOCS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278785
• PubChem CID: 45490536

CALCULATED PROPERTIES

• Acid pKa: 4.1070466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4864548
• LogD (pH = 7.4): -0.20102172
• Log P: 2.8934746
• Molar Refractivity: 90.0422 cm^3
• Polarizability: 36.051815 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds