[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C16H20N2O6S — CID 8736776

IUPAC[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESC[C@@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C16H20N2O6S/c1-11(24-14(19)9-12-7-8-25(22,23)10-12)15(20)17-18-16(21)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,17,20)(H,18,21)/t11-,12-/m1/s1
InChIKeyYUGSYHPLIVFHEH-VXGBXAGGSA-N
MW368.41 g/mol
LogP0.20
Rot. Bonds5

About [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736776) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736776
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESC[C@@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C16H20N2O6S/c1-11(24-14(19)9-12-7-8-25(22,23)10-12)15(20)17-18-16(21)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,17,20)(H,18,21)/t11-,12-/m1/s1
InChIKeyYUGSYHPLIVFHEH-VXGBXAGGSA-N
XLogP0.20
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736243
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55425725
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736418
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352139
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] propanoate
CID 8864955
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
CID 8936003
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736229
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
CID 8938684
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736665
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 43050993

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 8736776) is [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is C[C@@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is YUGSYHPLIVFHEH-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-11(24-14(19)9-12-7-8-25(22,23)10-12)15(20)17-18-16(21)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,17,20)(H,18,21)/t11-,12-/m1/s1.
What are the key properties of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 368.41 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).