[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate

C15H20BrNO3S — CID 7903198

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCCC(CC)NC(=O)COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3S/c1-3-12(4-2)17-14(18)9-20-15(19)10-21-13-7-5-11(16)6-8-13/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyOMCMALSTXIFZPJ-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.39
Rot. Bonds8

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 7903198) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID7903198
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCCC(CC)NC(=O)COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3S/c1-3-12(4-2)17-14(18)9-20-15(19)10-21-13-7-5-11(16)6-8-13/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyOMCMALSTXIFZPJ-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate (CID 7903198) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate is CCC(CC)NC(=O)COC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is OMCMALSTXIFZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-3-12(4-2)17-14(18)9-20-15(19)10-21-13-7-5-11(16)6-8-13/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 374.30 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 7903198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).