2-[2-(2-amino-4-methylpentanamido)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 104237
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: CC(C)CC(N)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NCC(=O)NC(C(=O)O)Cc1ccccc1)N)C
• InChI: InChI=1S/C17H25N3O4/c1-11(2)8-13(18)16(22)19-10-15(21)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: KEVYYIMVELOXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-4-methylpentanamido)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-(2-amino-4-methylpentanamido)acetamido]-3-phenylpropanoic acid
• Synonyms: DL-LEUCYLGLYCYL-DL-PHENYLALANINE; DL-LEU-GLY-DL-PHE

Database IDs

• CAS Number: 4294-25-1
• PubChem SID: 162091431
• PubChem CID: 274161

CALCULATED PROPERTIES

• Acid pKa: 3.5640085
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5756304
• LogD (pH = 7.4): -1.6401137
• Log P: -1.5748582
• Molar Refractivity: 88.8908 cm^3
• Polarizability: 35.068924 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155202

Crystalline

MP Biomedicals - 05209623

MP Biomedicals Rare Chemical collection