[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate

C17H23BrN2O6S — CID 24501013

IUPAC[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCCNC(=O)C(C)OC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccccc1Br
InChIInChI=1S/C17H23BrN2O6S/c1-4-19-15(21)11(2)26-17(23)14(9-10-27(3,24)25)20-16(22)12-7-5-6-8-13(12)18/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyFZSKIEAPEISPST-UHFFFAOYSA-N
MW463.35 g/mol
LogP1.05
Rot. Bonds9

About [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate

[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate (PubChem CID 24501013) has the molecular formula C17H23BrN2O6S and a molecular weight of 463.35 g/mol. Its IUPAC name is [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
PubChem CID24501013
Molecular FormulaC17H23BrN2O6S
Molecular Weight463.35 g/mol
Exact Mass462.05
IUPAC Name[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCCNC(=O)C(C)OC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccccc1Br
InChIInChI=1S/C17H23BrN2O6S/c1-4-19-15(21)11(2)26-17(23)14(9-10-27(3,24)25)20-16(22)12-7-5-6-8-13(12)18/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyFZSKIEAPEISPST-UHFFFAOYSA-N
XLogP1.05
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate with MolForge

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Related Compounds

ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355349
(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355350
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 9412570
(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 43056517
2-bromo-N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 29206363
2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 55447239
2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 60554820
2-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992853
2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane
CID 158216878
2-bromo-N-[(2R)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 163212007
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638497

Frequently Asked Questions

What is the IUPAC name of [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The IUPAC name of [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate (CID 24501013) is [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The canonical SMILES for [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate is CCNC(=O)C(C)OC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccccc1Br.
What is the InChIKey of [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The InChIKey is FZSKIEAPEISPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O6S/c1-4-19-15(21)11(2)26-17(23)14(9-10-27(3,24)25)20-16(22)12-7-5-6-8-13(12)18/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate has a molecular weight of 463.35 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 24501013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).