(2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 139102
• Molecular Formular: C19H28N2O6
• Molecular Mass: 381.4288289
• Monoisotopic Mass: 381.19177152
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCC[15NH]C(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(OCc1ccccc1)[15NH]CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1/i20+1
• InChIKey: BDHUTRNYBGWPBL-QYYFNWSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-6-{[(benzyloxy)carbonyl]amino}-2-[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: Nα-(tert-Butoxycarbonyl)-Nε-(carbobenzyloxy)-L-lysine-ε-15N; L-Lysine-ε-15N1, αN-tBoc, εN-Cbz derivative; Boc-Lys(Z)-OH-ε-15N

Database IDs

• CAS Number: 287484-38-2
• MDL Number: MFCD01075625
• PubChem SID: 24872522; 162233352
• PubChem CID: 16213458

CALCULATED PROPERTIES

• Acid pKa: 3.7663484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2093933
• LogD (pH = 7.4): -0.3334177
• Log P: 2.9440963
• Molar Refractivity: 98.3625 cm^3
• Polarizability: 38.651093 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 381.41 by atom % calculation
• Linear Formula: (Cbz)H15N(CH2)4CH(NH-t-Boc)CO2H

DETAILS

Sigma Aldrich - 490075

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.