[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

C15H23N3O5S2 — CID 9123992

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O5S2/c1-9-14(10(2)18(4)17-9)16-15(20)11(3)23-13(19)7-24-12-5-6-25(21,22)8-12/h11-12H,5-8H2,1-4H3,(H,16,20)/t11-,12+/m0/s1
InChIKeyOSCQSKNSNKCQSG-NWDGAFQWSA-N
MW389.50 g/mol
LogP0.83
Rot. Bonds6

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 9123992) has the molecular formula C15H23N3O5S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID9123992
Molecular FormulaC15H23N3O5S2
Molecular Weight389.50 g/mol
Exact Mass389.11
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O5S2/c1-9-14(10(2)18(4)17-9)16-15(20)11(3)23-13(19)7-24-12-5-6-25(21,22)8-12/h11-12H,5-8H2,1-4H3,(H,16,20)/t11-,12+/m0/s1
InChIKeyOSCQSKNSNKCQSG-NWDGAFQWSA-N
XLogP0.83
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 9134802
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668288
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725040
[(2R)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725046
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8724977
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] cyclopentanecarboxylate
CID 8649353
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668359
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55404632
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668403
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11932710
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8750569
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725417

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 9123992) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CS[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is OSCQSKNSNKCQSG-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H23N3O5S2/c1-9-14(10(2)18(4)17-9)16-15(20)11(3)23-13(19)7-24-12-5-6-25(21,22)8-12/h11-12H,5-8H2,1-4H3,(H,16,20)/t11-,12+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 389.50 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 9123992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).