prop-2-en-1-yl 3-bromo-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 162553
• Molecular Formular: C11H18BrNO4
• Molecular Mass: 308.16892
• Monoisotopic Mass: 307.04192006
• SMILES: C=CCOC(=O)C(CBr)NC(=O)OC(C)(C)C
• Canonical SMILES: BrCC(C(=O)OCC=C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18BrNO4/c1-5-6-16-9(14)8(7-12)13-10(15)17-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,15)
• InChIKey: XDOUMZBQABKMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 3-bromo-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: prop-2-en-1-yl 3-bromo-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: 3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-L-alanine 2-Propen-1-yl Ester; L-N-t-Boc-2-bromomethyl Glycine Allyl Ester

Database IDs

• CAS Number: 865701-97-9
• PubChem SID: 162256688
• PubChem CID: 4436565

CALCULATED PROPERTIES

• Acid pKa: 12.35015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2837071
• LogD (pH = 7.4): 2.2837029
• Log P: 2.2837071
• Molar Refractivity: 66.8803 cm^3
• Polarizability: 26.302408 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere