(2S)-2-amino-N,N,3-trimethylbutanamide hydrochloride

• ChemBase ID: 48813
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)([C@@H](N)C(C)C)N(C)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)N(C)C)N)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-5(2)6(8)7(10)9(3)4;/h5-6H,8H2,1-4H3;1H/t6-;/m0./s1
• InChIKey: DSTBQDHPDXXUIC-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N,N,3-trimethylbutanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-N,N,3-trimethylbutanamide hydrochloride
• Synonyms: 2-Amino-N,N,3-trimethylbutanamide hydrochloride

Database IDs

• CAS Number: 1257848-66-0
• MDL Number: MFCD13562062
• PubChem SID: 162053576
• PubChem CID: 56831841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.770459
• LogD (pH = 7.4): -1.186073
• Log P: -0.050806575
• Molar Refractivity: 41.1085 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false