methyl 2-{[(benzyloxy)carbonyl]amino}prop-2-enoate

• ChemBase ID: 132114
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: COC(=O)C(=C)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)C(=C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO4/c1-9(11(14)16-2)13-12(15)17-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,15)
• InChIKey: STFUIEDYPRMRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(benzyloxy)carbonyl]amino}prop-2-enoate
• IUPAC Traditional name: methyl 2-{[(benzyloxy)carbonyl]amino}prop-2-enoate
• Synonyms: N-Cbz-Dehydroalanine methyl ester; Z-Dehydroalanine methyl ester; Z-Dehydro-Ala-OMe; N-Cbz-脱氢丙氨酸甲酯; Z-脱氢丙氨酸甲酯

Database IDs

• CAS Number: 21149-17-7
• MDL Number: MFCD00056245
• Beilstein Number: 2056075
• PubChem SID: 24890251; 162226391
• PubChem CID: 3525700

CALCULATED PROPERTIES

• Acid pKa: 11.39141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9189465
• LogD (pH = 7.4): 1.9189078
• Log P: 1.918947
• Molar Refractivity: 61.3654 cm^3
• Polarizability: 23.827677 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Linear Formula: C6H5CH2O2CNHC(=CH2)CO2CH3

DETAILS

Sigma Aldrich - 96077

Packaging
1 g in poly bottle