[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

C18H25N3O5S — CID 7982862

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCNC(=O)NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1cccc(C)c1
InChIInChI=1S/C18H25N3O5S/c1-4-19-18(25)21-15(22)11-26-17(24)14(8-9-27-3)20-16(23)13-7-5-6-12(2)10-13/h5-7,10,14H,4,8-9,11H2,1-3H3,(H,20,23)(H2,19,21,22,25)/t14-/m0/s1
InChIKeyCHNUWRFLFRBHOC-AWEZNQCLSA-N
MW395.48 g/mol
LogP1.24
Rot. Bonds9

About [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7982862) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7982862
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCNC(=O)NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1cccc(C)c1
InChIInChI=1S/C18H25N3O5S/c1-4-19-18(25)21-15(22)11-26-17(24)14(8-9-27-3)20-16(23)13-7-5-6-12(2)10-13/h5-7,10,14H,4,8-9,11H2,1-3H3,(H,20,23)(H2,19,21,22,25)/t14-/m0/s1
InChIKeyCHNUWRFLFRBHOC-AWEZNQCLSA-N
XLogP1.24
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982861
[2-(butan-2-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 42903335
[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982833
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8014028
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 40944063

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 7982862) is [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is CCNC(=O)NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1cccc(C)c1.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is CHNUWRFLFRBHOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-4-19-18(25)21-15(22)11-26-17(24)14(8-9-27-3)20-16(23)13-7-5-6-12(2)10-13/h5-7,10,14H,4,8-9,11H2,1-3H3,(H,20,23)(H2,19,21,22,25)/t14-/m0/s1.
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 395.48 g/mol, XLogP of 1.24, 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-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7982862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).