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

• ChemBase ID: 59941
• Molecular Formular: C11H22N2O4
• Molecular Mass: 246.30338
• Monoisotopic Mass: 246.15795719
• SMILES: C(=O)(OC(C)(C)C)NCCCC[C@@H](C(=O)O)N
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
• InChIKey: VVQIIIAZJXTLRE-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-2-amino-6-[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: H-Lys(Boc)-OH; Lys(Boc); N(epsilon)-tert-Butoxycarbonyl-L-lysine; N(epsilon)-Boc-L-lysine; N~6~-(tert-butoxycarbonyl)-L-lysine; H-Lys(Boc)-OH; N-ε-t-BOC-L-LYSINE; Nε-Boc-L-lysine; Nε-Boc-L-赖氨酸; N-ε-Boc-L-赖氨酸

Database IDs

• CAS Number: 13734-28-6; 2418-95-3
• MDL Number: MFCD00037221
• Beilstein Number: 2417626; 4252546
• PubChem SID: 24862097; 24849451; 162064704
• PubChem CID: 2733283

CALCULATED PROPERTIES

• Acid pKa: 1.9827216
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4810357
• LogD (pH = 7.4): -1.4839467
• Log P: -1.4810443
• Molar Refractivity: 62.6825 cm^3
• Polarizability: 24.995522 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~250 °C (dec.); 250 °C (dec.)(lit.); ca 250°C dec.
• Optical Rotation: [α]20/D +17±1°, c = 1% in acetic acid; [α]20/D +18°, c = 1 in acetic acid

Safety Information

• Storage Condition: 0°C, Protect from light
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥95%; ≥97.0% (TLC); 97%
• Grade: purum
• Linear Formula: (CH3)3COCONH(CH2)4CH(NH2)COOH

DETAILS

MP Biomedicals - 02150503

Crystalline

Sigma Aldrich - 359661

Packaging
5 g in glass bottle