3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid

C14H16F2N2O4 — CID 119176967

IUPAC3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H16F2N2O4/c15-9-3-4-10(11(16)8-9)14(22)18-6-1-2-12(19)17-7-5-13(20)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,18,22)(H,20,21)
InChIKeyRJNWGAMJBGQNKS-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.07
Rot. Bonds8

About 3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid

3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid (PubChem CID 119176967) has the molecular formula C14H16F2N2O4 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
PubChem CID119176967
Molecular FormulaC14H16F2N2O4
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H16F2N2O4/c15-9-3-4-10(11(16)8-9)14(22)18-6-1-2-12(19)17-7-5-13(20)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,18,22)(H,20,21)
InChIKeyRJNWGAMJBGQNKS-UHFFFAOYSA-N
XLogP1.07
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-[4-(3-methylbutylamino)-4-oxobutyl]benzamide
CID 78803699
N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
2,4-difluoro-N-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]benzamide
CID 46424834
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 29478462
4-[(4-fluoro-2-hydroxybenzoyl)amino]butanoic acid
CID 107013327
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931
N-[4-(3,5-dimethylanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 78802707
N-[4-(cyclopentylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 17487252
2,4-difluoro-N-[3-oxo-3-(2,2,2-trifluoroethylamino)propyl]benzamide
CID 78802712
3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
CID 112739168
3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
CID 108808623

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid?
The IUPAC name of 3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid (CID 119176967) is 3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid?
The canonical SMILES for 3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid is O=C(O)CCNC(=O)CCCNC(=O)c1ccc(F)cc1F.
What is the InChIKey of 3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid?
The InChIKey is RJNWGAMJBGQNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O4/c15-9-3-4-10(11(16)8-9)14(22)18-6-1-2-12(19)17-7-5-13(20)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,18,22)(H,20,21).
What are the key properties of 3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid?
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid has a molecular weight of 314.29 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid is sourced from PubChem (CID 119176967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).