(2R)-2-[3-(1H-indol-1-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 223575
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: n1(ccc2c1cccc2)CCC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c22-17(20-18(19(23)24)15-7-2-1-3-8-15)11-13-21-12-10-14-6-4-5-9-16(14)21/h1-10,12,18H,11,13H2,(H,20,22)(H,23,24)/t18-/m1/s1
• InChIKey: ALRGIMPRMPFXDC-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(1H-indol-1-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[3-(indol-1-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164279485
• PubChem CID: 49652331

CALCULATED PROPERTIES

• Acid pKa: 3.9424992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.277066
• LogD (pH = 7.4): -0.34929094
• Log P: 2.8418262
• Molar Refractivity: 89.9866 cm^3
• Polarizability: 36.04834 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