[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate

C15H18BrClN2O4 — CID 9081222

IUPAC[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
SMILESCCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H18BrClN2O4/c1-3-6-18-14(21)9(2)19-13(20)8-23-15(22)11-7-10(16)4-5-12(11)17/h4-5,7,9H,3,6,8H2,1-2H3,(H,18,21)(H,19,20)/t9-/m0/s1
InChIKeyDYJOCHQBIZPAOL-VIFPVBQESA-N
MW405.68 g/mol
LogP2.29
Rot. Bonds7

About [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate

[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate (PubChem CID 9081222) has the molecular formula C15H18BrClN2O4 and a molecular weight of 405.68 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
PubChem CID9081222
Molecular FormulaC15H18BrClN2O4
Molecular Weight405.68 g/mol
Exact Mass404.01
IUPAC Name[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
SMILESCCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H18BrClN2O4/c1-3-6-18-14(21)9(2)19-13(20)8-23-15(22)11-7-10(16)4-5-12(11)17/h4-5,7,9H,3,6,8H2,1-2H3,(H,18,21)(H,19,20)/t9-/m0/s1
InChIKeyDYJOCHQBIZPAOL-VIFPVBQESA-N
XLogP2.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.68
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-hydroxybenzoate
CID 9231171
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950545
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950546
5-bromo-2-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733019
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343393
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091272
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091273
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 9013840
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-(3,4-dichlorophenyl)acetate
CID 9203223
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2630424
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2,3-dimethylbenzoate
CID 9079683
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 9290349

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate (CID 9081222) is [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate is CCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is DYJOCHQBIZPAOL-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18BrClN2O4/c1-3-6-18-14(21)9(2)19-13(20)8-23-15(22)11-7-10(16)4-5-12(11)17/h4-5,7,9H,3,6,8H2,1-2H3,(H,18,21)(H,19,20)/t9-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate?
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 405.68 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 9081222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).