(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]propanoic acid

• ChemBase ID: 59654
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: C(=O)(N[C@H](C(=O)O)C)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C17H24N2O5/c1-11(2)9-14(15(20)18-12(3)16(21)22)19-17(23)24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t12-,14-/m0/s1
• InChIKey: CWMXJBNCYBDNTJ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]propanoic acid
• Synonyms: N-[(Benzyloxy)carbonyl]-L-leucyl-L-alanine; (S)-2-((S)-2-(((benzyloxy)carbonyl)amino)-4-methylpentanamido)propanoic acid

Database IDs

• CAS Number: 2817-13-2
• MDL Number: MFCD00037226
• PubChem SID: 162064417
• PubChem CID: 6992475

CALCULATED PROPERTIES

• Acid pKa: 3.8327923
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6309603
• LogD (pH = 7.4): -0.945525
• Log P: 2.3014908
• Molar Refractivity: 87.1483 cm^3
• Polarizability: 34.25961 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false