(2S)-2-amino-N-benzyl-N,3-dimethylpentanamide hydrochloride

• ChemBase ID: 244375
• Molecular Formular: C14H23ClN2O
• Molecular Mass: 270.79822
• Monoisotopic Mass: 270.14989105
• SMILES: C(=O)(N(Cc1ccccc1)C)[C@@H](N)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)N(Cc1ccccc1)C)N)C.Cl
• InChI: InChI=1S/C14H22N2O.ClH/c1-4-11(2)13(15)14(17)16(3)10-12-8-6-5-7-9-12;/h5-9,11,13H,4,10,15H2,1-3H3;1H/t11?,13-;/m0./s1
• InChIKey: PCBNVEWJANWGAF-IYWIJXFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628516
• PubChem SID: 164300285
• PubChem CID: 71757491

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.99076843
• Log P: 2.118235
• Molar Refractivity: 70.3221 cm^3
• Polarizability: 27.807625 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.59701973

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%