2-methyl-2-propanamidopropanoic acid

• ChemBase ID: 45769
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(C(=O)O)(NC(=O)CC)(C)C
• Canonical SMILES: CCC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C7H13NO3/c1-4-5(9)8-7(2,3)6(10)11/h4H2,1-3H3,(H,8,9)(H,10,11)
• InChIKey: ZPTPTTUSDRCJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-propanamidopropanoic acid
• IUPAC Traditional name: 2-methyl-2-propanamidopropanoic acid
• Synonyms: 2-Methyl-N-propionylalanine

Database IDs

• MDL Number: MFCD13559776
• PubChem SID: 162050532
• PubChem CID: 20132013

CALCULATED PROPERTIES

• Acid pKa: 4.074768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0644106
• LogD (pH = 7.4): -2.7411935
• Log P: 0.37343702
• Molar Refractivity: 39.2813 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false