2-acetamido-N-methylbutanediamide

• ChemBase ID: 248504
• Molecular Formular: C7H13N3O3
• Molecular Mass: 187.19642
• Monoisotopic Mass: 187.09569129
• SMILES: C(C(C(=O)NC)NC(=O)C)C(=O)N
• Canonical SMILES: CNC(=O)C(NC(=O)C)CC(=O)N
• InChI: InChI=1S/C7H13N3O3/c1-4(11)10-5(3-6(8)12)7(13)9-2/h5H,3H2,1-2H3,(H2,8,12)(H,9,13)(H,10,11)
• InChIKey: AOZXXHVRXISMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-methylbutanediamide
• IUPAC Traditional name: 2-acetamido-N-methylbutanediamide
• Synonyms: 2-acetamido-N-methylbutanediamide

Database IDs

• MDL Number: MFCD20709943
• PubChem SID: 164304414
• PubChem CID: 71758512

CALCULATED PROPERTIES

• Acid pKa: 12.519073
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7918859
• LogD (pH = 7.4): -2.7918887
• Log P: -2.7918859
• Molar Refractivity: 44.5176 cm^3
• Polarizability: 17.3889 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.451

Product Information

• Purity: 95%