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

C15H23N3O5S — CID 9134802

IUPAC[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O5S/c1-9-14(10(2)18(4)17-9)16-15(20)11(3)23-13(19)7-12-5-6-24(21,22)8-12/h11-12H,5-8H2,1-4H3,(H,16,20)/t11-,12+/m1/s1
InChIKeyXAUVZPOSSWOIAI-NEPJUHHUSA-N
MW357.43 g/mol
LogP0.73
Rot. Bonds5

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

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 9134802) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID9134802
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O5S/c1-9-14(10(2)18(4)17-9)16-15(20)11(3)23-13(19)7-12-5-6-24(21,22)8-12/h11-12H,5-8H2,1-4H3,(H,16,20)/t11-,12+/m1/s1
InChIKeyXAUVZPOSSWOIAI-NEPJUHHUSA-N
XLogP0.73
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 9123992
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352139
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] cyclopentanecarboxylate
CID 8649353
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55425725
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736243
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736086
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736084
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736418
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 8972382
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 55404638
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenyl)acetate
CID 8935155
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55404632

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 9134802) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is XAUVZPOSSWOIAI-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-9-14(10(2)18(4)17-9)16-15(20)11(3)23-13(19)7-12-5-6-24(21,22)8-12/h11-12H,5-8H2,1-4H3,(H,16,20)/t11-,12+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 357.43 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 9134802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).