(2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-phenylpropanoic acid

• ChemBase ID: 200050
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c24-19(25)18(12-14-6-2-1-3-7-14)23-20(26)21-11-10-15-13-22-17-9-5-4-8-16(15)17/h1-9,13,18,22H,10-12H2,(H,24,25)(H2,21,23,26)/t18-/m0/s1
• InChIKey: WLVGAANSAFPEBB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164255960
• PubChem CID: 1804831

CALCULATED PROPERTIES

• Acid pKa: 4.052293
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.4391428
• LogD (pH = 7.4): -0.22982387
• Log P: 2.8984885
• Molar Refractivity: 98.5876 cm^3
• Polarizability: 39.025322 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds