(2S)-2-amino-3-methylbutanamide hydrochloride

• ChemBase ID: 103576
• Molecular Formular: C5H13ClN2O
• Molecular Mass: 152.62252
• Monoisotopic Mass: 152.07164073
• SMILES: Cl.CC(C)[C@H](N)C(=O)N
• Canonical SMILES: N[C@H](C(=O)N)C(C)C.Cl
• InChI: InChI=1S/C5H12N2O.ClH/c1-3(2)4(6)5(7)8;/h3-4H,6H2,1-2H3,(H2,7,8);1H/t4-;/m0./s1
• InChIKey: XFCNYSGKNAWXFL-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methylbutanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-methylbutanamide hydrochloride
• Synonyms: L-VALINE AMIDE; L-Valinamide hydrochloride; L-缬氨酰胺 盐酸盐

Database IDs

• CAS Number: 3014-80-0
• MDL Number: MFCD00039085
• PubChem SID: 162102847; 24869526
• PubChem CID: 13689583

CALCULATED PROPERTIES

• Acid pKa: 16.633099
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2248063
• LogD (pH = 7.4): -1.6460075
• Log P: -0.4981587
• Molar Refractivity: 31.3151 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266-270 °C(lit.)
• Optical Rotation: [α]25/D +25.8°, c = 1 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)2CHCH(NH2)CONH2 · HCl

DETAILS

MP Biomedicals - 02152185

Hydrochloride Crystalline

Sigma Aldrich - 459232

Packaging
5 g in glass bottle