2-aminoprop-2-enoic acid

• ChemBase ID: 2413
• Molecular Formular: C3H5NO2
• Molecular Mass: 87.0773
• Monoisotopic Mass: 87.03202841
• SMILES: NC(=C)C(=O)O
• Canonical SMILES: NC(=C)C(=O)O
• InChI: InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
• InChIKey: UQBOJOOOTLPNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoprop-2-enoic acid
• IUPAC Traditional name: dehydroalanine; 2,3-didehydroalanine
• Synonyms: Dehydroalanine; 2,3-Didehydroalanine

Database IDs

• CAS Number: 1948-56-7
• PubChem SID: 46509183; 160965864
• PubChem CID: 123991
• CHEBI ID: 17123
• Chemspider ID: 110510
• DrugBank ID: DB02688
• KEGG ID: C02218
• Wikipedia Title: Dehydroalanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5832095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.881749
• LogD (pH = 7.4): -2.9037893
• Log P: -2.8820872
• Molar Refractivity: 20.9163 cm^3
• Polarizability: 7.7490087 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.13
• LOG S: 0.43
• Solubility (Water): 2.33e+02 g/l

PROPERTIES

Physical Property

• Boiling Point: 251.2°C
• Density: 1.222 g/mL

DETAILS

DrugBank - DB02688

Drug information: experimental