[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C18H24N2O5S — CID 8576836

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOCCNC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1
InChIInChI=1S/C18H24N2O5S/c1-12(17(22)19-7-8-24-2)25-18(23)13-9-16(21)20(11-13)14-5-4-6-15(10-14)26-3/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyANVUNNCQSVWREI-STQMWFEESA-N
MW380.47 g/mol
LogP1.46
Rot. Bonds8

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8576836) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8576836
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOCCNC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1
InChIInChI=1S/C18H24N2O5S/c1-12(17(22)19-7-8-24-2)25-18(23)13-9-16(21)20(11-13)14-5-4-6-15(10-14)26-3/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyANVUNNCQSVWREI-STQMWFEESA-N
XLogP1.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(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-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577450
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892048
[(1R)-1-cyanoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892028
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8957560
phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892342
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41369270
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18107857
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55548287

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8576836) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is COCCNC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ANVUNNCQSVWREI-STQMWFEESA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12(17(22)19-7-8-24-2)25-18(23)13-9-16(21)20(11-13)14-5-4-6-15(10-14)26-3/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,19,22)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8576836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).