2-{[(prop-2-en-1-yloxy)carbonyl]amino}acetic acid

• ChemBase ID: 90764
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: O(CC=C)C(=O)NCC(=O)O
• Canonical SMILES: C=CCOC(=O)NCC(=O)O
• InChI: InChI=1S/C6H9NO4/c1-2-3-11-6(10)7-4-5(8)9/h2H,1,3-4H2,(H,7,10)(H,8,9)
• InChIKey: ZNUQQBSUOAMEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(prop-2-en-1-yloxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: {[(prop-2-en-1-yloxy)carbonyl]amino}acetic acid
• Synonyms: N-{[(Prop-2-en-1-yl)oxy]carbonyl}glycine; ({[(Prop-2-en-1-yl)oxy]carbonyl}amino)acetic acid; N-[(Allyloxy)carbonyl]glycine

Database IDs

• CAS Number: 90711-56-1
• PubChem SID: 162077495
• PubChem CID: 11964402

CALCULATED PROPERTIES

• Acid pKa: 3.7522986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7263651
• LogD (pH = 7.4): -3.261729
• Log P: 0.021912005
• Molar Refractivity: 36.2335 cm^3
• Polarizability: 14.11712 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-33°C

Safety Information

• Storage Warning: Harmful