3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid

C13H18N2O3 — CID 175267203

IUPAC3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid
SMILESCCCC(=O)c1ccc(CC(NN)C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-2-3-12(16)10-6-4-9(5-7-10)8-11(15-14)13(17)18/h4-7,11,15H,2-3,8,14H2,1H3,(H,17,18)
InChIKeyKNIDAALIKHKHPX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.13
Rot. Bonds7

About 3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid

3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid (PubChem CID 175267203) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid.

Molecular Properties

Compound Name3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid
PubChem CID175267203
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid
SMILESCCCC(=O)c1ccc(CC(NN)C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-2-3-12(16)10-6-4-9(5-7-10)8-11(15-14)13(17)18/h4-7,11,15H,2-3,8,14H2,1H3,(H,17,18)
InChIKeyKNIDAALIKHKHPX-UHFFFAOYSA-N
XLogP1.13
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
CID 145131425
(2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid
CID 140875980
1-phenylbutan-1-one
CID 10315
formaldehyde;1-(4-propylphenyl)butan-1-one
CID 143969560
(3S)-3-hydrazinyl-4-phenylbutan-2-one
CID 118951823
1-phenylbutan-1-one;hydrobromide
CID 139638507
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid
CID 158288720
3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690041
1-[4-(propan-2-ylamino)phenyl]butan-1-one
CID 18723683
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
molecular hydrogen;1-phenylbutan-1-one
CID 142208814

Frequently Asked Questions

What is the IUPAC name of 3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid?
The IUPAC name of 3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid (CID 175267203) is 3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid.
What is the SMILES notation for 3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid?
The canonical SMILES for 3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid is CCCC(=O)c1ccc(CC(NN)C(=O)O)cc1.
What is the InChIKey of 3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid?
The InChIKey is KNIDAALIKHKHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-3-12(16)10-6-4-9(5-7-10)8-11(15-14)13(17)18/h4-7,11,15H,2-3,8,14H2,1H3,(H,17,18).
What are the key properties of 3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid?
3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid is sourced from PubChem (CID 175267203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).