(2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C14H16Cl2N2O4S — CID 3500145

IUPAC(2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(N)=O
InChIInChI=1S/C14H16Cl2N2O4S/c1-23-5-4-11(14(21)22-7-12(17)19)18-13(20)9-3-2-8(15)6-10(9)16/h2-3,6,11H,4-5,7H2,1H3,(H2,17,19)(H,18,20)
InChIKeyLUXCMUKOVMGIAO-UHFFFAOYSA-N
MW379.27 g/mol
LogP1.87
Rot. Bonds8

About (2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

(2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3500145) has the molecular formula C14H16Cl2N2O4S and a molecular weight of 379.27 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID3500145
Molecular FormulaC14H16Cl2N2O4S
Molecular Weight379.27 g/mol
Exact Mass378.02
IUPAC Name(2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(N)=O
InChIInChI=1S/C14H16Cl2N2O4S/c1-23-5-4-11(14(21)22-7-12(17)19)18-13(20)9-3-2-8(15)6-10(9)16/h2-3,6,11H,4-5,7H2,1H3,(H2,17,19)(H,18,20)
InChIKeyLUXCMUKOVMGIAO-UHFFFAOYSA-N
XLogP1.87
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Ethylamino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 2571604
[2-(Cyclopentylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 2407437
[2-(Cycloheptylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 4782978
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16240695
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16243298
(2-Amino-2-oxoethyl) 2-[(4-chlorobenzoyl)amino]acetate
CID 2118289
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2435045
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3540012
2-Oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3569453
(2-Oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 24979508
[2-(Cyclooctylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 24981562
[2-(Cyclopropylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 2108224

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 3500145) is (2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is LUXCMUKOVMGIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4S/c1-23-5-4-11(14(21)22-7-12(17)19)18-13(20)9-3-2-8(15)6-10(9)16/h2-3,6,11H,4-5,7H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of (2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
(2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 379.27 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3500145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).