methyl (2S)-2-amino-6-{[(tert-butoxy)carbonyl]amino}hexanoate hydrochloride

• ChemBase ID: 152195
• Molecular Formular: C12H25ClN2O4
• Molecular Mass: 296.7909
• Monoisotopic Mass: 296.15028497
• SMILES: CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C12H24N2O4.ClH/c1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4;/h9H,5-8,13H2,1-4H3,(H,14,16);1H/t9-;/m0./s1
• InChIKey: NANRHOPPXCBHGI-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-6-{[(tert-butoxy)carbonyl]amino}hexanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-6-[(tert-butoxycarbonyl)amino]hexanoate hydrochloride
• Synonyms: Nε-Boc-L-lysine methyl ester hydrochloride; H-Lys(Boc)-OMe hydrochloride; Nε-Boc-L-赖氨酸甲酯 盐酸盐; H-Lys(Boc)-OMe 盐酸盐

Database IDs

• CAS Number: 2389-48-2
• MDL Number: MFCD00076959
• Beilstein Number: 5173577
• PubChem SID: 24890330; 162246340
• PubChem CID: 16218818

CALCULATED PROPERTIES

• Acid pKa: 15.788686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94572544
• LogD (pH = 7.4): 0.6275576
• Log P: 0.9273794
• Molar Refractivity: 67.4516 cm^3
• Polarizability: 27.068676 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 9
• 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% (TLC)
• Linear Formula: (CH3)3OCONH(CH2)4CH(NH2)COOCH3 · HCl

DETAILS

Sigma Aldrich - 96629

Packaging
1 g in poly bottle