2-(N,2-dimethylpropanamido)acetic acid

• ChemBase ID: 45791
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(N(CC(=O)O)C)C(C)C
• Canonical SMILES: CC(C(=O)N(CC(=O)O)C)C
• InChI: InChI=1S/C7H13NO3/c1-5(2)7(11)8(3)4-6(9)10/h5H,4H2,1-3H3,(H,9,10)
• InChIKey: OUZLKVNNBZFQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N,2-dimethylpropanamido)acetic acid
• IUPAC Traditional name: (N,2-dimethylpropanamido)acetic acid
• Synonyms: 2-[Isobutyryl(methyl)amino]acetic acid; [isobutyryl(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09045779
• PubChem SID: 162050554
• PubChem CID: 15640234

CALCULATED PROPERTIES

• Acid pKa: 4.162761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.215424
• LogD (pH = 7.4): -2.9198782
• Log P: 0.13856924
• Molar Refractivity: 39.5453 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.408

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%