5-amino-2-benzoyl-3-formylpentanoic acid

C13H15NO4 — CID 174879021

IUPAC5-amino-2-benzoyl-3-formylpentanoic acid
SMILESNCCC(C=O)C(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H15NO4/c14-7-6-10(8-15)11(13(17)18)12(16)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7,14H2,(H,17,18)
InChIKeyFUYIKDBXRFDOLL-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.73
Rot. Bonds7

About 5-amino-2-benzoyl-3-formylpentanoic acid

5-amino-2-benzoyl-3-formylpentanoic acid (PubChem CID 174879021) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-amino-2-benzoyl-3-formylpentanoic acid.

Molecular Properties

Compound Name5-amino-2-benzoyl-3-formylpentanoic acid
PubChem CID174879021
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-amino-2-benzoyl-3-formylpentanoic acid
SMILESNCCC(C=O)C(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H15NO4/c14-7-6-10(8-15)11(13(17)18)12(16)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7,14H2,(H,17,18)
InChIKeyFUYIKDBXRFDOLL-UHFFFAOYSA-N
XLogP0.73
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-hydroxy-1-phenylbutan-1-one
CID 57182499
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
2,3-diamino-1-phenylpropan-1-one
CID 4990100
3-formyl-4-oxo-4-phenylbutanoic acid
CID 56607358
2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
2,3-diamino-4-oxo-4-phenylbutanoic acid
CID 172863570
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
N-(4-aminobutan-2-yl)benzamide
CID 62087210
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
sodium;4-amino-2-phenylbutanoic acid;hydride
CID 174638608

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzoyl-3-formylpentanoic acid?
The IUPAC name of 5-amino-2-benzoyl-3-formylpentanoic acid (CID 174879021) is 5-amino-2-benzoyl-3-formylpentanoic acid.
What is the SMILES notation for 5-amino-2-benzoyl-3-formylpentanoic acid?
The canonical SMILES for 5-amino-2-benzoyl-3-formylpentanoic acid is NCCC(C=O)C(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 5-amino-2-benzoyl-3-formylpentanoic acid?
The InChIKey is FUYIKDBXRFDOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c14-7-6-10(8-15)11(13(17)18)12(16)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7,14H2,(H,17,18).
What are the key properties of 5-amino-2-benzoyl-3-formylpentanoic acid?
5-amino-2-benzoyl-3-formylpentanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzoyl-3-formylpentanoic acid is sourced from PubChem (CID 174879021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).