[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate

C16H17N3O6S — CID 8999350

IUPAC[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-c2nnco2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H17N3O6S/c1-10(14(20)18-13-6-7-26(22,23)8-13)25-16(21)12-4-2-11(3-5-12)15-19-17-9-24-15/h2-5,9-10,13H,6-8H2,1H3,(H,18,20)/t10-,13-/m1/s1
InChIKeyUDGHKKUNKMHNRD-ZWNOBZJWSA-N
MW379.39 g/mol
LogP0.59
Rot. Bonds5

About [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 8999350) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
PubChem CID8999350
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-c2nnco2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H17N3O6S/c1-10(14(20)18-13-6-7-26(22,23)8-13)25-16(21)12-4-2-11(3-5-12)15-19-17-9-24-15/h2-5,9-10,13H,6-8H2,1H3,(H,18,20)/t10-,13-/m1/s1
InChIKeyUDGHKKUNKMHNRD-ZWNOBZJWSA-N
XLogP0.59
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999397
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999438
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732487
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8925511
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999415
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 27339753
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8950145
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999406
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999392
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
N-cyclohexyl-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 17409257

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate (CID 8999350) is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate is C[C@@H](OC(=O)c1ccc(-c2nnco2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is UDGHKKUNKMHNRD-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-10(14(20)18-13-6-7-26(22,23)8-13)25-16(21)12-4-2-11(3-5-12)15-19-17-9-24-15/h2-5,9-10,13H,6-8H2,1H3,(H,18,20)/t10-,13-/m1/s1.
What are the key properties of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 379.39 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 8999350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).