[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate

C20H22N2O5 — CID 8940482

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C20H22N2O5/c1-13-9-14(2)11-17(10-13)26-12-18(23)27-15(3)19(24)21-22-20(25)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyMVULLPRHXHKBAB-HNNXBMFYSA-N
MW370.41 g/mol
LogP2.08
Rot. Bonds6

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 8940482) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID8940482
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C20H22N2O5/c1-13-9-14(2)11-17(10-13)26-12-18(23)27-15(3)19(24)21-22-20(25)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyMVULLPRHXHKBAB-HNNXBMFYSA-N
XLogP2.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 8872704
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 8954475
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 8940523
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] propanoate
CID 8864955
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 42901491
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(2-chloro-4-fluorophenoxy)acetate
CID 9060339
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
CID 8936003
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853776
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 26476030
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 42968778

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (CID 8940482) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is MVULLPRHXHKBAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-9-14(2)11-17(10-13)26-12-18(23)27-15(3)19(24)21-22-20(25)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,21,24)(H,22,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 370.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8940482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).