[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate

C11H12BrNO3 — CID 7825794

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
SMILESC[C@H](OC(=O)Cc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C11H12BrNO3/c1-7(11(13)15)16-10(14)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H2,13,15)/t7-/m0/s1
InChIKeyOHCVPWCEZVVARD-ZETCQYMHSA-N
MW286.12 g/mol
LogP1.41
Rot. Bonds4

About [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate

[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate (PubChem CID 7825794) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
PubChem CID7825794
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
SMILESC[C@H](OC(=O)Cc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C11H12BrNO3/c1-7(11(13)15)16-10(14)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H2,13,15)/t7-/m0/s1
InChIKeyOHCVPWCEZVVARD-ZETCQYMHSA-N
XLogP1.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750311
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-bromophenyl)acetate
CID 55416882
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8671963
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 55416907
(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanamide
CID 149334203
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590359
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)acetate
CID 42903223
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 7825807
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063100

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate (CID 7825794) is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate is C[C@H](OC(=O)Cc1ccc(Br)cc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
The InChIKey is OHCVPWCEZVVARD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7(11(13)15)16-10(14)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H2,13,15)/t7-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate has a molecular weight of 286.12 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 7825794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).