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

• ChemBase ID: 104765
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c21-16(11-14-12-22-17-9-5-4-8-15(14)17)19(24)23-18(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)
• InChIKey: IMMPMHKLUUZKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: trp-phe
• Synonyms: TRP-PHE

Database IDs

• CAS Number: 6686-02-8
• PubChem SID: 162093318
• PubChem CID: 4427709

CALCULATED PROPERTIES

• Acid pKa: 3.7795458
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.03060424
• LogD (pH = 7.4): -0.060723722
• Log P: 0.03217737
• Molar Refractivity: 98.1192 cm^3
• Polarizability: 39.420166 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: AY7582000

DETAILS

MP Biomedicals - 02157148

Crystalline