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

• ChemBase ID: 141772
• Molecular Formular: C5H13ClN2O
• Molecular Mass: 152.62252
• Monoisotopic Mass: 152.07164073
• SMILES: CC(C)[C@H](C(=O)N)N.Cl
• 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-;/m1./s1
• InChIKey: XFCNYSGKNAWXFL-PGMHMLKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-methylbutanamide hydrochloride
• IUPAC Traditional name: (2R)-2-amino-3-methylbutanamide hydrochloride
• Synonyms: (R)-2-Amino-3-methylbutanamide hydrochloride; D-Valinamide hydrochloride; (R)-2-AMino-3-MethylbutanaMide hydrochloride; D-Valinamide hydrochloride; (R)-2-氨基-3-甲基丁酰胺 盐酸盐; D-缬氨酰胺 盐酸盐

Database IDs

• CAS Number: 133170-58-8
• MDL Number: MFCD00270619
• Beilstein Number: 5759926
• PubChem SID: 162236006
• PubChem CID: 53486046

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

• Optical Rotation: [α]/D -26±1.5°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 96.5-103.5% (AT); 97%
• Empirical Formula (Hill Notation): C5H12N2O · HCl

DETAILS

Sigma Aldrich - 690325

Packaging
1 g in glass bottle