[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C22H25ClN2O4S — CID 27915905

IUPAC[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCCCSc1ccccc1
InChIInChI=1S/C22H25ClN2O4S/c23-18-11-9-17(10-12-18)22(28)25-13-4-8-21(27)29-16-20(26)24-14-5-15-30-19-6-2-1-3-7-19/h1-3,6-7,9-12H,4-5,8,13-16H2,(H,24,26)(H,25,28)
InChIKeyIAXXFYVGFWMAJY-UHFFFAOYSA-N
MW448.97 g/mol
LogP3.69
Rot. Bonds12

About [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 27915905) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID27915905
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCCCSc1ccccc1
InChIInChI=1S/C22H25ClN2O4S/c23-18-11-9-17(10-12-18)22(28)25-13-4-8-21(27)29-16-20(26)24-14-5-15-30-19-6-2-1-3-7-19/h1-3,6-7,9-12H,4-5,8,13-16H2,(H,24,26)(H,25,28)
InChIKeyIAXXFYVGFWMAJY-UHFFFAOYSA-N
XLogP3.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 28571186
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119
[2-(furan-2-carbonylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 24557874
[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 78762583
4-chloro-N-[4-oxo-4-(2-phenoxyethylamino)butyl]benzamide
CID 26903822
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 31145900
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191807
4-chloro-N-[4-(3,3-diphenylpropylamino)-4-oxobutyl]benzamide
CID 2545215
4-chloro-N-(3-pyridin-2-ylsulfanylpropyl)benzamide
CID 22070190
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 27915905) is [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate is O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is IAXXFYVGFWMAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c23-18-11-9-17(10-12-18)22(28)25-13-4-8-21(27)29-16-20(26)24-14-5-15-30-19-6-2-1-3-7-19/h1-3,6-7,9-12H,4-5,8,13-16H2,(H,24,26)(H,25,28).
What are the key properties of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 448.97 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 27915905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).