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

• ChemBase ID: 242969
• Molecular Formular: C9H21ClN2O2
• Molecular Mass: 224.72824
• Monoisotopic Mass: 224.1291556
• SMILES: C(=O)([C@H](CC(C)C)N)NCCOC.Cl
• Canonical SMILES: COCCNC(=O)[C@H](CC(C)C)N.Cl
• InChI: InChI=1S/C9H20N2O2.ClH/c1-7(2)6-8(10)9(12)11-4-5-13-3;/h7-8H,4-6,10H2,1-3H3,(H,11,12);1H/t8-;/m0./s1
• InChIKey: SGRNDLJIOXATFD-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578561
• PubChem SID: 164298879
• PubChem CID: 71757132

CALCULATED PROPERTIES

• Acid pKa: 15.868273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6341593
• LogD (pH = 7.4): -1.0214639
• Log P: 0.045156784
• Molar Refractivity: 51.9333 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%