2-butanamidoacetic acid

• ChemBase ID: 255247
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(NCC(=O)O)CCC
• Canonical SMILES: CCCC(=O)NCC(=O)O
• InChI: InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
• InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butanamidoacetic acid
• IUPAC Traditional name: butyrylglycine
• Synonyms: (butyrylamino)acetic acid

Database IDs

• MDL Number: MFCD09812238
• PubChem SID: 164311157
• PubChem CID: 88412

CALCULATED PROPERTIES

• Acid pKa: 4.0629916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.632633
• LogD (pH = 7.4): -3.3053584
• Log P: -0.18352444
• Molar Refractivity: 34.6751 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.151

Product Information

• Purity: 95%