2-{[(benzyloxy)carbonyl]amino}prop-2-enoic acid

• ChemBase ID: 152789
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C=C(C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC(=C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C11H11NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,15)(H,13,14)
• InChIKey: QCHJVTWVRPQBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}prop-2-enoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}prop-2-enoic acid
• Synonyms: Z-dehydroalanine; Z-dehydro-Ala-OH; Z-脱氢丙氨酸

Database IDs

• CAS Number: 39692-63-2
• MDL Number: MFCD00056722
• Beilstein Number: 2053798
• PubChem SID: 162246932; 24890250
• PubChem CID: 4674477

CALCULATED PROPERTIES

• Acid pKa: 3.9570386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.011050019
• LogD (pH = 7.4): -1.6434708
• Log P: 1.5397196
• Molar Refractivity: 56.5963 cm^3
• Polarizability: 21.752644 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥96.0% (TLC)
• Empirical Formula (Hill Notation): C11H11NO4

DETAILS

Sigma Aldrich - 96075

Packaging
1 g in poly bottle