4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid

C13H17FN2O3 — CID 63674099

IUPAC4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ccc(F)cc1C(N)=O
InChIInChI=1S/C13H17FN2O3/c1-13(2,6-5-11(17)18)16-10-4-3-8(14)7-9(10)12(15)19/h3-4,7,16H,5-6H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyHYDZJCJUMNFRLO-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.98
Rot. Bonds6

About 4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid

4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid (PubChem CID 63674099) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid
PubChem CID63674099
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ccc(F)cc1C(N)=O
InChIInChI=1S/C13H17FN2O3/c1-13(2,6-5-11(17)18)16-10-4-3-8(14)7-9(10)12(15)19/h3-4,7,16H,5-6H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyHYDZJCJUMNFRLO-UHFFFAOYSA-N
XLogP1.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid
CID 114285529
2-[(2-amino-2-methylpropyl)amino]-5-fluorobenzamide
CID 115303646
5-(2-carbamoyl-4-fluoroanilino)hexanoic acid
CID 82847895
4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid
CID 62042864
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
2-(3-aminopropylamino)-5-fluorobenzamide
CID 63674481
2-(1-aminopropan-2-ylamino)-5-fluorobenzamide
CID 63731312
4-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid
CID 122059167
2-[(2-carbamoyl-4-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 114324590
4-(2-cyano-4-methylanilino)-4-methylpentanoic acid
CID 114016718
4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122088492
2-[[2-(aminomethyl)phenyl]methylamino]-5-fluorobenzamide
CID 63673130

Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid?
The IUPAC name of 4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid (CID 63674099) is 4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid?
The canonical SMILES for 4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid is CC(C)(CCC(=O)O)Nc1ccc(F)cc1C(N)=O.
What is the InChIKey of 4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid?
The InChIKey is HYDZJCJUMNFRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2,6-5-11(17)18)16-10-4-3-8(14)7-9(10)12(15)19/h3-4,7,16H,5-6H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid?
4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid is sourced from PubChem (CID 63674099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).