[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate

C14H19BrN2O3 — CID 175125810

IUPAC[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](Cc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C14H19BrN2O3/c1-14(2,3)17-13(19)20-11(12(16)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,19)/t11-/m0/s1
InChIKeyUMHQUXXDWNCXLM-NSHDSACASA-N
MW343.22 g/mol
LogP2.37
Rot. Bonds4

About [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate

[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate (PubChem CID 175125810) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
PubChem CID175125810
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](Cc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C14H19BrN2O3/c1-14(2,3)17-13(19)20-11(12(16)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,19)/t11-/m0/s1
InChIKeyUMHQUXXDWNCXLM-NSHDSACASA-N
XLogP2.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 174813622
2-(4-bromophenyl)propan-2-yl N-tert-butylcarbamate
CID 174613985
2-(4-bromophenyl)-N-tert-butylacetamide
CID 3273942
2-[1-(4-bromophenyl)propan-2-ylamino]-N-tert-butylacetamide
CID 103522146
[(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate
CID 175124963
[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate
CID 91246310
[(1S)-2-(4-methoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl] N-tert-butylcarbamate
CID 175120108
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
2-[(4-bromophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124787
(1-amino-1-oxopropan-2-yl) N-tert-butylcarbamate
CID 174489750
[1-(1H-imidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl] N-tert-butylcarbamate
CID 175256655
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate (CID 175125810) is [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H](Cc1ccc(Br)cc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The InChIKey is UMHQUXXDWNCXLM-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-14(2,3)17-13(19)20-11(12(16)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate has a molecular weight of 343.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175125810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).