[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H23BrN2O5 — CID 8946778

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C17H23BrN2O5/c1-17(2,3)25-16(23)19-10-6-9-15(22)24-11-14(21)20-13-8-5-4-7-12(13)18/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyLUSBRWXNRPJFBL-UHFFFAOYSA-N
MW415.28 g/mol
LogP3.24
Rot. Bonds7

About [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8946778) has the molecular formula C17H23BrN2O5 and a molecular weight of 415.28 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8946778
Molecular FormulaC17H23BrN2O5
Molecular Weight415.28 g/mol
Exact Mass414.08
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C17H23BrN2O5/c1-17(2,3)25-16(23)19-10-6-9-15(22)24-11-14(21)20-13-8-5-4-7-12(13)18/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyLUSBRWXNRPJFBL-UHFFFAOYSA-N
XLogP3.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734254
[2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197888
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947128
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946515
tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate
CID 108864539
[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946700
[2-(3-ethylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946868
tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
CID 9032052
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949188
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948840
[2-(2-bromoanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625531
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734276

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8946778) is [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NCCCC(=O)OCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LUSBRWXNRPJFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O5/c1-17(2,3)25-16(23)19-10-6-9-15(22)24-11-14(21)20-13-8-5-4-7-12(13)18/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 415.28 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8946778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).