(2S)-2-amino-4-methylpentanamide hydrochloride

• ChemBase ID: 102558
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: Cl.CC(C)C[C@H](N)C(=O)N
• Canonical SMILES: N[C@H](C(=O)N)CC(C)C.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-4(2)3-5(7)6(8)9;/h4-5H,3,7H2,1-2H3,(H2,8,9);1H/t5-;/m0./s1
• InChIKey: VSPSRRBIXFUMOU-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-methylpentanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-4-methylpentanamide hydrochloride
• Synonyms: L-LEUCINAMIDE HYDROCHLORIDE; (S)-2-amino-4-methylpentanamide hydrochloride; L-Leucinamide hydrochloride; (R)-2-Amino-4-methylvaleramide; H-Leu-NH2; L-亮氨酸胺 盐酸盐; L-亮氨酸胺盐酸盐

Database IDs

• CAS Number: 10466-61-2
• EC Number: 233-952-2
• MDL Number: MFCD00013012
• Beilstein Number: 4237021
• PubChem SID: 162090276; 24857241
• PubChem CID: 2733199

CALCULATED PROPERTIES

• Acid pKa: 16.691843
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8148656
• LogD (pH = 7.4): -1.2047069
• Log P: -0.13154377
• Molar Refractivity: 35.9931 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-248 °C; 254-256 °C(lit.); ca 240°C dec.
• Optical Rotation: [α]20/D +10±1°, c = 2% in H2O; [α]25/D +10°, c = 5 in H2O; +9.5 (c=2 in water)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT); 98%; 99%
• Grade: purum
• Salt Data: HCl
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Linear Formula: (CH3)2CHCH2CH(NH2)CONH2·HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02102151

Hydrochloride
Crystalline
Substrate for Leucine amino-peptidase

Sigma Aldrich - 286427

Packaging
5 g in glass bottle

Sigma Aldrich - 61855

Other Notes
Chiral derivatizing agent for acids (as mixed anhydride) to determine the enantiomer ratio1