[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate

C21H24N2O5 — CID 9061188

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C21H24N2O5/c1-14(2)13-27-18-11-7-10-17(12-18)21(26)28-15(3)19(24)22-23-20(25)16-8-5-4-6-9-16/h4-12,14-15H,13H2,1-3H3,(H,22,24)(H,23,25)/t15-/m0/s1
InChIKeyLMSIGPIQZMXIRC-HNNXBMFYSA-N
MW384.43 g/mol
LogP2.73
Rot. Bonds7

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate (PubChem CID 9061188) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
PubChem CID9061188
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C21H24N2O5/c1-14(2)13-27-18-11-7-10-17(12-18)21(26)28-15(3)19(24)22-23-20(25)16-8-5-4-6-9-16/h4-12,14-15H,13H2,1-3H3,(H,22,24)(H,23,25)/t15-/m0/s1
InChIKeyLMSIGPIQZMXIRC-HNNXBMFYSA-N
XLogP2.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.73
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

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate
CID 55423738
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8868567
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8950416
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 8957800
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 8957831
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 8872704
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
CID 8956768
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 8864345
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 46625288
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
N'-[3-(2-methylpropoxy)benzoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 8623746

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate (CID 9061188) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate is CC(C)COc1cccc(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The InChIKey is LMSIGPIQZMXIRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(2)13-27-18-11-7-10-17(12-18)21(26)28-15(3)19(24)22-23-20(25)16-8-5-4-6-9-16/h4-12,14-15H,13H2,1-3H3,(H,22,24)(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate has a molecular weight of 384.43 g/mol, XLogP of 2.73, 7 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] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 9061188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).