2-(2-methylbutanamido)acetic acid

• ChemBase ID: 261967
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(NCC(=O)O)C(CC)C
• Canonical SMILES: CC(C(=O)NCC(=O)O)CC
• InChI: InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
• InChIKey: HOACIBQKYRHBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylbutanamido)acetic acid
• IUPAC Traditional name: 2-methylbutyrylglycine
• Synonyms: 2-(2-methylbutanamido)acetic acid

Database IDs

• MDL Number: MFCD09736911
• PubChem SID: 164317877
• PubChem CID: 193872

CALCULATED PROPERTIES

• Acid pKa: 4.166379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9910963
• LogD (pH = 7.4): -2.6965888
• Log P: 0.35946184
• Molar Refractivity: 39.2496 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 104°C
• Hydrophobicity(logP): 0.46

Product Information

• Purity: 95%