(2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-4-methylpentanoic acid

• ChemBase ID: 152025
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: CC(C)C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
• Canonical SMILES: CC(C[C@H](N(C(=O)OCc1ccccc1)C)C(=O)O)C
• InChI: InChI=1S/C15H21NO4/c1-11(2)9-13(14(17)18)16(3)15(19)20-10-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,17,18)/t13-/m0/s1
• InChIKey: TVXSGOBGRXNJLM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-4-methylpentanoic acid
• Synonyms: Z-N-methyl-L-leucine; Z-N-Me-Leu-OH; Z-N-甲基-L-亮氨酸

Database IDs

• CAS Number: 33099-08-0
• MDL Number: MFCD00038521
• Beilstein Number: 1993458
• PubChem SID: 24890368; 162246171
• PubChem CID: 7010553

CALCULATED PROPERTIES

• Acid pKa: 4.0189295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5703692
• LogD (pH = 7.4): -0.0864262
• Log P: 3.0616858
• Molar Refractivity: 74.7476 cm^3
• Polarizability: 29.329823 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C15H21NO4

DETAILS

Sigma Aldrich - 96925

Packaging
1 g in poly tube