(2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-3-methylpentanoic acid

• ChemBase ID: 133151
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: CCC(C)[C@@H](C(=O)O)NC(=O)C(C(C)CC)NC(=O)OCc1ccccc1
• Canonical SMILES: CCC(C(C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C20H30N2O5/c1-5-13(3)16(18(23)21-17(19(24)25)14(4)6-2)22-20(26)27-12-15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t13?,14?,16?,17-/m0/s1
• InChIKey: QJJULDSUCQXEDB-DRRRZMAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-3-methylpentanoic acid
• Synonyms: Z-Ile-Ile

Database IDs

• CAS Number: 42538-01-2
• EC Number: 255-876-9
• MDL Number: MFCD00027066
• PubChem SID: 24892432; 162227428
• PubChem CID: 16219089

CALCULATED PROPERTIES

• Acid pKa: 3.9982207
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.200318
• LogD (pH = 7.4): 0.5514184
• Log P: 3.7115083
• Molar Refractivity: 100.6679 cm^3
• Polarizability: 39.759304 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C