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

C17H14F2N2O4 — CID 108808623

IUPAC3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H14F2N2O4/c18-11-3-6-13(14(19)9-11)17(25)21-12-4-1-10(2-5-12)16(24)20-8-7-15(22)23/h1-6,9H,7-8H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyIJJUBEUEXQXYKX-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.42
Rot. Bonds6

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

3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid (PubChem CID 108808623) has the molecular formula C17H14F2N2O4 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
PubChem CID108808623
Molecular FormulaC17H14F2N2O4
Molecular Weight348.31 g/mol
Exact Mass348.09
IUPAC Name3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H14F2N2O4/c18-11-3-6-13(14(19)9-11)17(25)21-12-4-1-10(2-5-12)16(24)20-8-7-15(22)23/h1-6,9H,7-8H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyIJJUBEUEXQXYKX-UHFFFAOYSA-N
XLogP2.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 74014492
3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108802578
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
2,4-difluoro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4796910
2-[[4-[(2-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45435138
2,4-difluoro-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24697449
3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
CID 112739168
3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
CID 169356062
3-[(4-fluoro-2-iodobenzoyl)amino]propanoic acid
CID 115596361
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2,4-difluorobenzamide
CID 108571301
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid (CID 108808623) is 3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of 3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is IJJUBEUEXQXYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4/c18-11-3-6-13(14(19)9-11)17(25)21-12-4-1-10(2-5-12)16(24)20-8-7-15(22)23/h1-6,9H,7-8H2,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 348.31 g/mol, XLogP of 2.42, 6 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]benzoyl]amino]propanoic acid is sourced from PubChem (CID 108808623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).