Methyl 2-(3-bromobenzyl)-3-((tert-butoxycarbonyl)amino)propanoate
Basic information
- CAS
886366-58-1- Standard SMILES
COC(=O)C(CNC(=O)OC(C)(C)C)Cc1cccc(Br)c1- InChIKey
UWWMGLQOPOCMBR-UHFFFAOYSA-N- Molecular formula
- C16H22BrNO4
- Average molar mass
- 372.25 g/mol
- Monoisotopic mass
- 371.07322
Names & identifiers
- Preferred name
- Methyl 2-(3-bromobenzyl)-3-((tert-butoxycarbonyl)amino)propanoate
- IUPAC
- methyl 2-[(3-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
- English name
- Methyl 2-N-Boc-2-aminomethyl-3-(3-bromo-phenyl)-propionate
- Molecular formula
- C16H22BrNO4
- Molecular weight
- 372.25
Names & synonyms
886366-58-1Methyl 2-(3-bromobenzyl)-3-((tert-butoxycarbonyl)amino)propanoateMethyl 2-N-Boc-2-aminomethyl-3-(3-bromo-phenyl)-propionate3-(3-bromo-phenyl)-2-(tert-butoxycarbonylamino-methyl)-propionic acid methyl esterMethyl 2-(3-bromobenzyl)-3-[(tert-butoxycarbonyl)amino]propanoatemethyl 2-[(3-bromophenyl)methyl]-3-{[(tert-butoxy)carbonyl]amino}propanoatemethyl 2-[(3-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoateDTXSID40661497AKOS022172845METHYL 2-[(3-BROMOPHENYL)METHYL]-3-[(TERT-BUTOXYCARBONYL)AMINO]PROPANOATEBenzenepropanoic acid, 3-bromo-α-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, methyl ester2-[(3-bromophenyl)methyl]-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propanoic acid methyl ester
Show more names
Benzenepropanoic acid, 3-bromo-.alpha.-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, methyl ester
Database identifiers
- CAS
886366-58-1- PubChem CID
- 44891024
- DTXSID
DTXSID40661497
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Boiling point
- 458.8 · 458.8±40.0 °C(Predicted)
- Density
- 1.298 · 1.298±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 12.16 · 12.16±0.46(Predicted)
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Compound notes
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