ethyl (2Z)-3-amino-2-methylbut-2-enoate

• ChemBase ID: 160271
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=C(\C)/N)(/C(=O)OCC)\C
• Canonical SMILES: CCOC(=O)/C(=C(\N)/C)/C
• InChI: InChI=1S/C7H13NO2/c1-4-10-7(9)5(2)6(3)8/h4,8H2,1-3H3/b6-5-
• InChIKey: AHHWYDQKFSHGNI-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-amino-2-methylbut-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-amino-2-methylbut-2-enoate
• Synonyms: (+)-2-Methyl-D-aspartic Acid Hydrochloride; (S)-α-Methylaspartic Acid Hydrochloride; (S)-α-Methyl-D-aspartic Acid Hydrochloride; (S)-(+)-2-Amino-2-methylbutanedioic Acid Hydrochloride Salt

Database IDs

• CAS Number: 143282-41-1
• PubChem SID: 162254406
• PubChem CID: 53642952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48253134
• LogD (pH = 7.4): 0.50893193
• Log P: 0.50927913
• Molar Refractivity: 40.6205 cm^3
• Polarizability: 15.291478 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 183-186°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer