4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid

C12H15FN2O3 — CID 61157031

IUPAC4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
SMILESCC(C)NCC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7(2)14-6-11(16)15-10-5-8(13)3-4-9(10)12(17)18/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZPGUEIDARSLYKF-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.46
Rot. Bonds5

About 4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid

4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid (PubChem CID 61157031) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
PubChem CID61157031
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
SMILESCC(C)NCC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7(2)14-6-11(16)15-10-5-8(13)3-4-9(10)12(17)18/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZPGUEIDARSLYKF-UHFFFAOYSA-N
XLogP1.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
CID 18929235
5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61159065
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510
2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43467290
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
CID 61158303
2-[(2-cyclopropylacetyl)amino]-4-fluorobenzoic acid
CID 43358568
2-[(2-amino-3-methylbutanoyl)amino]-4-fluorobenzoic acid
CID 61158299
4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185795
4-fluoro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934222
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183430

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid (CID 61157031) is 4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid is CC(C)NCC(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
The InChIKey is ZPGUEIDARSLYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7(2)14-6-11(16)15-10-5-8(13)3-4-9(10)12(17)18/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 61157031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).