tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate

C16H22BrClN2O3 — CID 169042746

IUPACtert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCBr
InChIInChI=1S/C16H22BrClN2O3/c1-16(2,3)23-15(22)20-13(14(21)19-9-8-17)10-11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyQZGLXMKLKGHTJS-ZDUSSCGKSA-N
MW405.72 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 169042746) has the molecular formula C16H22BrClN2O3 and a molecular weight of 405.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID169042746
Molecular FormulaC16H22BrClN2O3
Molecular Weight405.72 g/mol
Exact Mass404.05
IUPAC Nametert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCBr
InChIInChI=1S/C16H22BrClN2O3/c1-16(2,3)23-15(22)20-13(14(21)19-9-8-17)10-11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyQZGLXMKLKGHTJS-ZDUSSCGKSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate
CID 71054127
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[(3-oxoazetidin-1-yl)amino]propan-2-yl]carbamate
CID 67345314
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135078437
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624
CID 10875795
CID 10875795
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 169042746) is tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCBr.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is QZGLXMKLKGHTJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22BrClN2O3/c1-16(2,3)23-15(22)20-13(14(21)19-9-8-17)10-11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 405.72 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 169042746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).