methyl (2S)-2-(2-aminoacetamido)-4-methylpentanoate hydrochloride

• ChemBase ID: 246678
• Molecular Formular: C9H19ClN2O3
• Molecular Mass: 238.71176
• Monoisotopic Mass: 238.10842016
• SMILES: [C@H](C(=O)OC)(NC(=O)CN)CC(C)C.Cl
• Canonical SMILES: NCC(=O)N[C@H](C(=O)OC)CC(C)C.Cl
• InChI: InChI=1S/C9H18N2O3.ClH/c1-6(2)4-7(9(13)14-3)11-8(12)5-10;/h6-7H,4-5,10H2,1-3H3,(H,11,12);1H/t7-;/m0./s1
• InChIKey: PGIUAHNCGNJCML-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(2-aminoacetamido)-4-methylpentanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-(2-aminoacetamido)-4-methylpentanoate hydrochloride
• Synonyms: methyl (2S)-2-(2-aminoacetamido)-4-methylpentanoate hydrochloride

Database IDs

• MDL Number: MFCD00190923
• PubChem SID: 164302588
• PubChem CID: 13751932

CALCULATED PROPERTIES

• Acid pKa: 12.542382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.776512
• LogD (pH = 7.4): -1.0932666
• Log P: -0.28399035
• Molar Refractivity: 51.7435 cm^3
• Polarizability: 20.846083 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.451

Product Information

• Purity: 95%