[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H20BrNO5 — CID 8734293

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO5/c1-16(2,3)23-15(21)18-9-8-14(20)22-10-13(19)11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,18,21)
InChIKeyOUZVDDFEGLLINX-UHFFFAOYSA-N
MW386.24 g/mol
LogP3.09
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 8734293) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID8734293
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO5/c1-16(2,3)23-15(21)18-9-8-14(20)22-10-13(19)11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,18,21)
InChIKeyOUZVDDFEGLLINX-UHFFFAOYSA-N
XLogP3.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate
CID 5000213
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734370
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948693
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734573
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735218
(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734835
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 57134077
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947401
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 8734293) is [2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NCCC(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OUZVDDFEGLLINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-16(2,3)23-15(21)18-9-8-14(20)22-10-13(19)11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,18,21).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 386.24 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 8734293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).