2-[2-(2-aminoacetamido)-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 104814
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CC(C)C
• InChI: InChI=1S/C17H25N3O5/c1-10(2)7-13(19-15(22)9-18)16(23)20-14(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,21H,7-9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)
• InChIKey: AFWYPMDMDYCKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: GLY-LEU-TYR

Database IDs

• CAS Number: 4306-24-5
• EC Number: 224-319-1
• PubChem SID: 162091761
• PubChem CID: 259601

CALCULATED PROPERTIES

• Acid pKa: 3.5862014
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.8780935
• LogD (pH = 7.4): -2.0017285
• Log P: -1.8792349
• Molar Refractivity: 90.8717 cm^3
• Polarizability: 35.707424 Å^3
• Polar Surface Area: 141.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157264

Crystalline