5-fluoro-2-(4-methylpentanoylamino)benzoic acid

C13H16FNO3 — CID 28544126

IUPAC5-fluoro-2-(4-methylpentanoylamino)benzoic acid
SMILESCC(C)CCC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(2)3-6-12(16)15-11-5-4-9(14)7-10(11)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySBFRGMGXEDIKJX-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.90
Rot. Bonds5

About 5-fluoro-2-(4-methylpentanoylamino)benzoic acid

5-fluoro-2-(4-methylpentanoylamino)benzoic acid (PubChem CID 28544126) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-fluoro-2-(4-methylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(4-methylpentanoylamino)benzoic acid
PubChem CID28544126
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name5-fluoro-2-(4-methylpentanoylamino)benzoic acid
SMILESCC(C)CCC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(2)3-6-12(16)15-11-5-4-9(14)7-10(11)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySBFRGMGXEDIKJX-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249
N-(2-amino-4-fluorophenyl)-4-methylpentanamide
CID 28776827
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
2-(6-aminohexanoylamino)-5-fluorobenzoic acid
CID 61157607
5-fluoro-2-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 24711242
5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61202309
5-fluoro-2-(3-pyridin-4-ylpropanoylamino)benzoic acid
CID 114289592
2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid
CID 43359616
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methylpentanoylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(4-methylpentanoylamino)benzoic acid (CID 28544126) is 5-fluoro-2-(4-methylpentanoylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(4-methylpentanoylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(4-methylpentanoylamino)benzoic acid is CC(C)CCC(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(4-methylpentanoylamino)benzoic acid?
The InChIKey is SBFRGMGXEDIKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(2)3-6-12(16)15-11-5-4-9(14)7-10(11)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-fluoro-2-(4-methylpentanoylamino)benzoic acid?
5-fluoro-2-(4-methylpentanoylamino)benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methylpentanoylamino)benzoic acid is sourced from PubChem (CID 28544126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).