2-[methyl({[(propan-2-yl)carbamoyl]methyl})amino]acetic acid hydrochloride

• ChemBase ID: 250165
• Molecular Formular: C8H17ClN2O3
• Molecular Mass: 224.68518
• Monoisotopic Mass: 224.09277009
• SMILES: C(=O)(NC(C)C)CN(CC(=O)O)C.Cl
• Canonical SMILES: CC(NC(=O)CN(CC(=O)O)C)C.Cl
• InChI: InChI=1S/C8H16N2O3.ClH/c1-6(2)9-7(11)4-10(3)5-8(12)13;/h6H,4-5H2,1-3H3,(H,9,11)(H,12,13);1H
• InChIKey: SJYBAJPVSKFVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({[(propan-2-yl)carbamoyl]methyl})amino]acetic acid hydrochloride
• IUPAC Traditional name: {[(isopropylcarbamoyl)methyl](methyl)amino}acetic acid hydrochloride
• Synonyms: [[2-(isopropylamino)-2-oxoethyl](methyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD07339534
• PubChem SID: 164306075
• PubChem CID: 16253248

CALCULATED PROPERTIES

• Acid pKa: 3.2975852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.616088
• LogD (pH = 7.4): -3.5023925
• Log P: -2.5892951
• Molar Refractivity: 48.0436 cm^3
• Polarizability: 18.775614 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -1.684

Product Information

• Purity: 95%
• Salt Data: HCl