[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C17H22ClN3O5S — CID 8014028

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCNC(=O)NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl
InChIInChI=1S/C17H22ClN3O5S/c1-3-19-17(25)21-14(22)10-26-16(24)13(8-9-27-2)20-15(23)11-6-4-5-7-12(11)18/h4-7,13H,3,8-10H2,1-2H3,(H,20,23)(H2,19,21,22,25)/t13-/m0/s1
InChIKeyZZNYZSXBGVOHDC-ZDUSSCGKSA-N
MW415.90 g/mol
LogP1.58
Rot. Bonds9

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

[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 8014028) has the molecular formula C17H22ClN3O5S and a molecular weight of 415.90 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID8014028
Molecular FormulaC17H22ClN3O5S
Molecular Weight415.90 g/mol
Exact Mass415.10
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCNC(=O)NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl
InChIInChI=1S/C17H22ClN3O5S/c1-3-19-17(25)21-14(22)10-26-16(24)13(8-9-27-2)20-15(23)11-6-4-5-7-12(11)18/h4-7,13H,3,8-10H2,1-2H3,(H,20,23)(H2,19,21,22,25)/t13-/m0/s1
InChIKeyZZNYZSXBGVOHDC-ZDUSSCGKSA-N
XLogP1.58
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322328
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982861
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982862
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322430
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793403
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793414
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
[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-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 42898503

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 8014028) is [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CCNC(=O)NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is ZZNYZSXBGVOHDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClN3O5S/c1-3-19-17(25)21-14(22)10-26-16(24)13(8-9-27-2)20-15(23)11-6-4-5-7-12(11)18/h4-7,13H,3,8-10H2,1-2H3,(H,20,23)(H2,19,21,22,25)/t13-/m0/s1.
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 415.90 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 8014028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).