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

• ChemBase ID: 237632
• Molecular Formular: C8H19ClN2O2
• Molecular Mass: 210.70166
• Monoisotopic Mass: 210.11350554
• SMILES: C(=O)([C@H](CC(C)C)N)NCCO.Cl
• Canonical SMILES: OCCNC(=O)[C@H](CC(C)C)N.Cl
• InChI: InChI=1S/C8H18N2O2.ClH/c1-6(2)5-7(9)8(12)10-3-4-11;/h6-7,11H,3-5,9H2,1-2H3,(H,10,12);1H/t7-;/m0./s1
• InChIKey: LJAATMPXAZHDQE-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(2-hydroxyethyl)-4-methylpentanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-N-(2-hydroxyethyl)-4-methylpentanamide hydrochloride
• Synonyms: (2S)-2-amino-N-(2-hydroxyethyl)-4-methylpentanamide hydrochloride

Database IDs

• MDL Number: MFCD22369983
• PubChem SID: 164293542
• PubChem CID: 71755968

CALCULATED PROPERTIES

• Acid pKa: 15.38448
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2772858
• LogD (pH = 7.4): -1.6645904
• Log P: -0.5979697
• Molar Refractivity: 47.1821 cm^3
• Polarizability: 18.831045 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.166

Product Information

• Purity: 95%