[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

C14H23N3O4S2 — CID 8960000

IUPAC[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C14H23N3O4S2/c1-9(2)15-13(20)16-12(19)10(3)21-11(18)8-23-14(22)17-6-4-5-7-17/h9-10H,4-8H2,1-3H3,(H2,15,16,19,20)/t10-/m1/s1
InChIKeyPCZPGLUGYVWTGG-SNVBAGLBSA-N
MW361.49 g/mol
LogP1.27
Rot. Bonds5

About [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (PubChem CID 8960000) has the molecular formula C14H23N3O4S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
PubChem CID8960000
Molecular FormulaC14H23N3O4S2
Molecular Weight361.49 g/mol
Exact Mass361.11
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C14H23N3O4S2/c1-9(2)15-13(20)16-12(19)10(3)21-11(18)8-23-14(22)17-6-4-5-7-17/h9-10H,4-8H2,1-3H3,(H2,15,16,19,20)/t10-/m1/s1
InChIKeyPCZPGLUGYVWTGG-SNVBAGLBSA-N
XLogP1.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8959990
methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 8660679
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959525
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8944054
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46671758
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959548
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737517
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55404632
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722179
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8565941
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98379122

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (CID 8960000) is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The InChIKey is PCZPGLUGYVWTGG-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H23N3O4S2/c1-9(2)15-13(20)16-12(19)10(3)21-11(18)8-23-14(22)17-6-4-5-7-17/h9-10H,4-8H2,1-3H3,(H2,15,16,19,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate has a molecular weight of 361.49 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is sourced from PubChem (CID 8960000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).