[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C18H23N3O5S — CID 7892048

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@@H](C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)CC2=O)c1
InChIInChI=1S/C18H23N3O5S/c1-10(2)15(16(23)20-18(19)25)26-17(24)11-7-14(22)21(9-11)12-5-4-6-13(8-12)27-3/h4-6,8,10-11,15H,7,9H2,1-3H3,(H3,19,20,23,25)/t11-,15-/m0/s1
InChIKeyBHJCGQRSXDDRTE-NHYWBVRUSA-N
MW393.47 g/mol
LogP1.52
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7892048) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7892048
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@@H](C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)CC2=O)c1
InChIInChI=1S/C18H23N3O5S/c1-10(2)15(16(23)20-18(19)25)26-17(24)11-7-14(22)21(9-11)12-5-4-6-13(8-12)27-3/h4-6,8,10-11,15H,7,9H2,1-3H3,(H3,19,20,23,25)/t11-,15-/m0/s1
InChIKeyBHJCGQRSXDDRTE-NHYWBVRUSA-N
XLogP1.52
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-cyanoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892028
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8603342
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8576836
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7891891
phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892342
[2-(2,6-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892189
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892308
(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7891959
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7892048) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CSc1cccc(N2C[C@@H](C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)CC2=O)c1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BHJCGQRSXDDRTE-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-10(2)15(16(23)20-18(19)25)26-17(24)11-7-14(22)21(9-11)12-5-4-6-13(8-12)27-3/h4-6,8,10-11,15H,7,9H2,1-3H3,(H3,19,20,23,25)/t11-,15-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7892048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).