tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate

C19H23BrNO2P — CID 174459825

IUPACtert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate
SMILESCC(C)(C)OC(=O)C(N)(CBr)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23BrNO2P/c1-18(2,3)23-17(22)19(21,14-20)24(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14,21H2,1-3H3
InChIKeyMCMSDWAFMLJLPV-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate

tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate (PubChem CID 174459825) has the molecular formula C19H23BrNO2P and a molecular weight of 408.28 g/mol. Its IUPAC name is tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate
PubChem CID174459825
Molecular FormulaC19H23BrNO2P
Molecular Weight408.28 g/mol
Exact Mass407.06
IUPAC Nametert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate
SMILESCC(C)(C)OC(=O)C(N)(CBr)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23BrNO2P/c1-18(2,3)23-17(22)19(21,14-20)24(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14,21H2,1-3H3
InChIKeyMCMSDWAFMLJLPV-UHFFFAOYSA-N
XLogP3.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate
CID 102349564
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
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CID 102233741
tert-butyl (2S)-2-amino-4-hydroxy-2-phenylbutanoate
CID 71307394
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
tert-butyl 2-amino-3-oxo-2-phenylpropanoate
CID 154963550
tert-butyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-phenylphosphanyl]phenyl]carbamate
CID 11179384
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate
CID 67941966
3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
CID 77323942
tert-butyl 2-amino-2-benzhydrylhex-5-enoate
CID 67618075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate?
The IUPAC name of tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate (CID 174459825) is tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate.
What is the SMILES notation for tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate?
The canonical SMILES for tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate is CC(C)(C)OC(=O)C(N)(CBr)P(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate?
The InChIKey is MCMSDWAFMLJLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrNO2P/c1-18(2,3)23-17(22)19(21,14-20)24(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14,21H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate?
tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate has a molecular weight of 408.28 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-bromo-2-diphenylphosphanylpropanoate is sourced from PubChem (CID 174459825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).