2-[(2E)-N-ethylbut-2-enamido]butanoic acid

• ChemBase ID: 166182
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N(C(CC)C(=O)O)(C(=O)/C=C/C)CC
• Canonical SMILES: C/C=C/C(=O)N(C(C(=O)O)CC)CC
• InChI: InChI=1S/C10H17NO3/c1-4-7-9(12)11(6-3)8(5-2)10(13)14/h4,7-8H,5-6H2,1-3H3,(H,13,14)/b7-4+
• InChIKey: OLHQYNCGDSMICB-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-N-ethylbut-2-enamido]butanoic acid
• IUPAC Traditional name: 2-[(2E)-N-ethylbut-2-enamido]butanoic acid
• Synonyms: N-(2-Butanoic Acid)-N-ethyl-2-butenamide; 2-Ethylamino-(N-crotonyl)butyric Acid; Des(dimethylamino) Crotethamide Acid

Database IDs

• PubChem SID: 162260315
• PubChem CID: 71315602

CALCULATED PROPERTIES

• Acid pKa: 4.2749605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23700993
• LogD (pH = 7.4): -1.4957607
• Log P: 1.4860697
• Molar Refractivity: 54.4316 cm^3
• Polarizability: 20.656128 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate; Methanol
• Apperance: Light Brown Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D288940

Crotethamide (C818500) derivative.