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

• ChemBase ID: 85794
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: N(C(=O)OCc1ccccc1)C(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: USPFMEKVPDBMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid
• Synonyms: Z-DL-leucine; Z-DL-Leu-OH; 2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid; CARBOBENZOXY-DL-LEUCINE; Z-DL-亮氨酸

Database IDs

• CAS Number: 2018-66-8; 3588-60-1
• MDL Number: MFCD00065129
• Beilstein Number: 4695869
• PubChem SID: 162072910; 24890341
• PubChem CID: 246673

CALCULATED PROPERTIES

• Acid pKa: 3.9644194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.294339
• LogD (pH = 7.4): -0.34111154
• Log P: 2.8380096
• Molar Refractivity: 69.8509 cm^3
• Polarizability: 27.495182 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.296

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0%; 95%
• Empirical Formula (Hill Notation): C14H19NO4

DETAILS

MP Biomedicals - 05204825

MP Biomedicals Rare Chemical collection