3-(tert-butylcarbamoyl)-2-methylidenepropanoic acid

• ChemBase ID: 54332
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(NC(=O)CC(=C)C(=O)O)(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CC(=C)C(=O)O
• InChI: InChI=1S/C9H15NO3/c1-6(8(12)13)5-7(11)10-9(2,3)4/h1,5H2,2-4H3,(H,10,11)(H,12,13)
• InChIKey: USLAZOKCZQHCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylcarbamoyl)-2-methylidenepropanoic acid
• IUPAC Traditional name: 3-(tert-butylcarbamoyl)-2-methylidenepropanoic acid
• Synonyms: N-tert-Butyl-2-methylene-succinamic acid

Database IDs

• MDL Number: MFCD11227162
• PubChem SID: 162059095
• PubChem CID: 50998896

CALCULATED PROPERTIES

• Acid pKa: 4.744393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30159917
• LogD (pH = 7.4): -2.0785494
• Log P: 0.5235178
• Molar Refractivity: 48.4394 cm^3
• Polarizability: 18.825186 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%