2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetic acid

• ChemBase ID: 102854
• Molecular Formular: C13H17N3O5
• Molecular Mass: 295.29118
• Monoisotopic Mass: 295.11682066
• SMILES: NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C(Cc1ccc(cc1)O)N
• InChI: InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)
• InChIKey: HIINQLBHPIQYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetic acid
• IUPAC Traditional name: tyr-gly-gly
• Synonyms: TYR-GLY-GLY

Database IDs

• CAS Number: 21778-69-8
• PubChem SID: 162089798
• PubChem CID: 5060023

CALCULATED PROPERTIES

• Acid pKa: 3.4456959
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.7006292
• LogD (pH = 7.4): -3.8529983
• Log P: -3.703669
• Molar Refractivity: 72.7042 cm^3
• Polarizability: 28.396273 Å^3
• Polar Surface Area: 141.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02103334

Purity: 99%
Crystalline
A metabolite of leucine enkephalin in rat brain.