2-(N,3-dimethylbutanamido)acetic acid

• ChemBase ID: 45811
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(N(CC(=O)O)C)CC(C)C
• Canonical SMILES: CC(CC(=O)N(CC(=O)O)C)C
• InChI: InChI=1S/C8H15NO3/c1-6(2)4-7(10)9(3)5-8(11)12/h6H,4-5H2,1-3H3,(H,11,12)
• InChIKey: GPFSWCRCPHKNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N,3-dimethylbutanamido)acetic acid
• IUPAC Traditional name: isovalerylsarcosine
• Synonyms: 2-[Methyl(3-methylbutanoyl)amino]acetic acid

Database IDs

• CAS Number: 88127-29-1
• MDL Number: MFCD09044038
• PubChem SID: 162050574
• PubChem CID: 137394

CALCULATED PROPERTIES

• Acid pKa: 4.248005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9461956
• LogD (pH = 7.4): -2.6730578
• Log P: 0.32717073
• Molar Refractivity: 44.1204 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false