methyl (2S)-6-amino-2-acetamidohexanoate hydrochloride

• ChemBase ID: 132200
• Molecular Formular: C9H19ClN2O3
• Molecular Mass: 238.71176
• Monoisotopic Mass: 238.10842016
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)OC.Cl
• Canonical SMILES: NCCCC[C@@H](C(=O)OC)NC(=O)C.Cl
• InChI: InChI=1S/C9H18N2O3.ClH/c1-7(12)11-8(9(13)14-2)5-3-4-6-10;/h8H,3-6,10H2,1-2H3,(H,11,12);1H/t8-;/m0./s1
• InChIKey: PCHGTXYLEAQWOM-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-6-amino-2-acetamidohexanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-6-amino-2-acetamidohexanoate hydrochloride
• Synonyms: Nα-Acetyl-L-lysine methyl ester hydrochloride; Nα-乙酰基-L-赖氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 20911-93-7
• EC Number: 244-111-4
• MDL Number: MFCD00003570
• PubChem SID: 162226477; 24888483
• PubChem CID: 2724393

CALCULATED PROPERTIES

• Acid pKa: 12.749203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.76985
• LogD (pH = 7.4): -3.349793
• Log P: -0.74587137
• Molar Refractivity: 52.0224 cm^3
• Polarizability: 20.846083 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-114 °C(lit.)
• Optical Rotation: [α]22/D -18°, c = 10 in 6 M HCl

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Linear Formula: H2N(CH2)4CH(NHCOCH3)CO2CH3·HCl

DETAILS

Sigma Aldrich - 859095

Packaging
100 mg in glass bottle