[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C19H26BrNO5 — CID 130415211

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCCCN(CC(=O)OCC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrNO5/c1-5-6-11-21(18(24)26-19(2,3)4)12-17(23)25-13-16(22)14-7-9-15(20)10-8-14/h7-10H,5-6,11-13H2,1-4H3
InChIKeyCQSKNSMQHQKMJE-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.21
Rot. Bonds8

About [2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 130415211) has the molecular formula C19H26BrNO5 and a molecular weight of 428.32 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID130415211
Molecular FormulaC19H26BrNO5
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCCCN(CC(=O)OCC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrNO5/c1-5-6-11-21(18(24)26-19(2,3)4)12-17(23)25-13-16(22)14-7-9-15(20)10-8-14/h7-10H,5-6,11-13H2,1-4H3
InChIKeyCQSKNSMQHQKMJE-UHFFFAOYSA-N
XLogP4.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate
CID 70986127
2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate
CID 155435681
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 159063353
[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate
CID 121219834
ethyl 2-[3-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86655973
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate
CID 2349839
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-ethylhexanoate
CID 2349838
tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate
CID 172876603
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
tert-butyl N,N-dipentylcarbamate
CID 65142743
[2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate
CID 2831677

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 130415211) is [2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCCCN(CC(=O)OCC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is CQSKNSMQHQKMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO5/c1-5-6-11-21(18(24)26-19(2,3)4)12-17(23)25-13-16(22)14-7-9-15(20)10-8-14/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 428.32 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 130415211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).