[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C16H20ClN3O5S — CID 55322328

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCNC(=O)NC(=O)COC(=O)C(CCSC)NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H20ClN3O5S/c1-18-16(24)20-13(21)9-25-15(23)12(7-8-26-2)19-14(22)10-5-3-4-6-11(10)17/h3-6,12H,7-9H2,1-2H3,(H,19,22)(H2,18,20,21,24)
InChIKeyMGPOVMGLAHAQGW-UHFFFAOYSA-N
MW401.87 g/mol
LogP1.19
Rot. Bonds8

About [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 55322328) has the molecular formula C16H20ClN3O5S and a molecular weight of 401.87 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID55322328
Molecular FormulaC16H20ClN3O5S
Molecular Weight401.87 g/mol
Exact Mass401.08
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCNC(=O)NC(=O)COC(=O)C(CCSC)NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H20ClN3O5S/c1-18-16(24)20-13(21)9-25-15(23)12(7-8-26-2)19-14(22)10-5-3-4-6-11(10)17/h3-6,12H,7-9H2,1-2H3,(H,19,22)(H2,18,20,21,24)
InChIKeyMGPOVMGLAHAQGW-UHFFFAOYSA-N
XLogP1.19
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8014028
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322430
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793414
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793403
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 5126985
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793439
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55373794

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 55322328) is [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CNC(=O)NC(=O)COC(=O)C(CCSC)NC(=O)c1ccccc1Cl.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is MGPOVMGLAHAQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O5S/c1-18-16(24)20-13(21)9-25-15(23)12(7-8-26-2)19-14(22)10-5-3-4-6-11(10)17/h3-6,12H,7-9H2,1-2H3,(H,19,22)(H2,18,20,21,24).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 401.87 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 55322328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).