3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid

C17H15FN2O4 — CID 134293862

IUPAC3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid
SMILESO=CN(CC(=O)Nc1cccc(C(=O)O)c1)Cc1ccccc1F
InChIInChI=1S/C17H15FN2O4/c18-15-7-2-1-4-13(15)9-20(11-21)10-16(22)19-14-6-3-5-12(8-14)17(23)24/h1-8,11H,9-10H2,(H,19,22)(H,23,24)
InChIKeyBHSDUONPIPKXIS-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.12
Rot. Bonds7

About 3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid

3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid (PubChem CID 134293862) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is 3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid
PubChem CID134293862
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid
SMILESO=CN(CC(=O)Nc1cccc(C(=O)O)c1)Cc1ccccc1F
InChIInChI=1S/C17H15FN2O4/c18-15-7-2-1-4-13(15)9-20(11-21)10-16(22)19-14-6-3-5-12(8-14)17(23)24/h1-8,11H,9-10H2,(H,19,22)(H,23,24)
InChIKeyBHSDUONPIPKXIS-UHFFFAOYSA-N
XLogP2.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 9034829
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3-[(2-fluorophenyl)methyl-hydroxycarbamoyl]benzoic acid
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CID 34577765
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
[3-[(2-fluorophenyl)methylamino]phenyl]-phenylmethanone
CID 110823801
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
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CID 107908251

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid (CID 134293862) is 3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid is O=CN(CC(=O)Nc1cccc(C(=O)O)c1)Cc1ccccc1F.
What is the InChIKey of 3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid?
The InChIKey is BHSDUONPIPKXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-15-7-2-1-4-13(15)9-20(11-21)10-16(22)19-14-6-3-5-12(8-14)17(23)24/h1-8,11H,9-10H2,(H,19,22)(H,23,24).
What are the key properties of 3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid?
3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid has a molecular weight of 330.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-fluorophenyl)methyl-formylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 134293862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).