2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 102820
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CC(C(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C20H21N3O4/c21-16(10-13-11-22-17-4-2-1-3-15(13)17)19(25)23-18(20(26)27)9-12-5-7-14(24)8-6-12/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)
• InChIKey: TYYLDKGBCJGJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: trp-tyr
• Synonyms: TRP-TYR

Database IDs

• CAS Number: 19653-76-0
• PubChem SID: 162090341
• PubChem CID: 13783081

CALCULATED PROPERTIES

• Acid pKa: 3.5575783
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.272372
• LogD (pH = 7.4): -0.36968338
• Log P: -0.27273288
• Molar Refractivity: 100.1001 cm^3
• Polarizability: 40.017567 Å^3
• Polar Surface Area: 128.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02103164

Crystalline