[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C21H23NO4S — CID 55443130

IUPAC[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCCCCc1ccc(C(=O)COC(=O)c2ccccc2SCC(N)=O)cc1
InChIInChI=1S/C21H23NO4S/c1-2-3-6-15-9-11-16(12-10-15)18(23)13-26-21(25)17-7-4-5-8-19(17)27-14-20(22)24/h4-5,7-12H,2-3,6,13-14H2,1H3,(H2,22,24)
InChIKeyBDYWGHMRSPRTLX-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.65
Rot. Bonds10

About [2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 55443130) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID55443130
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCCCCc1ccc(C(=O)COC(=O)c2ccccc2SCC(N)=O)cc1
InChIInChI=1S/C21H23NO4S/c1-2-3-6-15-9-11-16(12-10-15)18(23)13-26-21(25)17-7-4-5-8-19(17)27-14-20(22)24/h4-5,7-12H,2-3,6,13-14H2,1H3,(H2,22,24)
InChIKeyBDYWGHMRSPRTLX-UHFFFAOYSA-N
XLogP3.65
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478342
[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18104068
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985545
[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605444
[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425856
[2-(ethylamino)-2-oxoethyl] 2-[2-(ethylamino)-2-oxoethyl]sulfanylbenzoate
CID 2591123
[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate
CID 166212804
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065887
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 55443130) is [2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is CCCCc1ccc(C(=O)COC(=O)c2ccccc2SCC(N)=O)cc1.
What is the InChIKey of [2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is BDYWGHMRSPRTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-2-3-6-15-9-11-16(12-10-15)18(23)13-26-21(25)17-7-4-5-8-19(17)27-14-20(22)24/h4-5,7-12H,2-3,6,13-14H2,1H3,(H2,22,24).
What are the key properties of [2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 385.49 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 55443130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).