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

• ChemBase ID: 156557
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: CCCCC(C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)
• InChIKey: NMYWMOZOCYAHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}hexanoic acid
• Synonyms: Z-DL-Nle-OH; Z-DL-norleucine; Z-DL-正亮氨酸

Database IDs

• CAS Number: 15027-13-1
• MDL Number: MFCD00037271
• Beilstein Number: 4145021
• PubChem SID: 24890370; 162250694
• PubChem CID: 263476

CALCULATED PROPERTIES

• Acid pKa: 3.9645567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4520205
• LogD (pH = 7.4): -0.18348598
• Log P: 2.9955592
• Molar Refractivity: 69.9033 cm^3
• Polarizability: 27.495182 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

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