2-(3-carbamoyl-4-fluoroanilino)butanoic acid

C11H13FN2O3 — CID 115352673

IUPAC2-(3-carbamoyl-4-fluoroanilino)butanoic acid
SMILESCCC(Nc1ccc(F)c(C(N)=O)c1)C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-2-9(11(16)17)14-6-3-4-8(12)7(5-6)10(13)15/h3-5,9,14H,2H2,1H3,(H2,13,15)(H,16,17)
InChIKeyULJOPDRTCNNGME-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.20
Rot. Bonds5

About 2-(3-carbamoyl-4-fluoroanilino)butanoic acid

2-(3-carbamoyl-4-fluoroanilino)butanoic acid (PubChem CID 115352673) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-(3-carbamoyl-4-fluoroanilino)butanoic acid.

Molecular Properties

Compound Name2-(3-carbamoyl-4-fluoroanilino)butanoic acid
PubChem CID115352673
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2-(3-carbamoyl-4-fluoroanilino)butanoic acid
SMILESCCC(Nc1ccc(F)c(C(N)=O)c1)C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-2-9(11(16)17)14-6-3-4-8(12)7(5-6)10(13)15/h3-5,9,14H,2H2,1H3,(H2,13,15)(H,16,17)
InChIKeyULJOPDRTCNNGME-UHFFFAOYSA-N
XLogP1.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-3-methylanilino)butanoic acid
CID 64670151
5-(1-cyclopropylpropylamino)-2-fluorobenzamide
CID 64917346
5-[1-(4-bromophenyl)propylamino]-2-fluorobenzamide
CID 43705157
2-fluoro-5-[1-(3-fluorophenyl)propylamino]benzamide
CID 114871265
3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897829
2-(5-acetamido-2-fluoroanilino)butanoic acid
CID 115352424
2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid
CID 115353116
2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid
CID 115352494
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
5-[[2-(butan-2-ylamino)acetyl]amino]-2-fluorobenzamide
CID 60853756
2-[4-(2-amino-2-oxoethyl)anilino]butanoic acid
CID 115352781

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoyl-4-fluoroanilino)butanoic acid?
The IUPAC name of 2-(3-carbamoyl-4-fluoroanilino)butanoic acid (CID 115352673) is 2-(3-carbamoyl-4-fluoroanilino)butanoic acid.
What is the SMILES notation for 2-(3-carbamoyl-4-fluoroanilino)butanoic acid?
The canonical SMILES for 2-(3-carbamoyl-4-fluoroanilino)butanoic acid is CCC(Nc1ccc(F)c(C(N)=O)c1)C(=O)O.
What is the InChIKey of 2-(3-carbamoyl-4-fluoroanilino)butanoic acid?
The InChIKey is ULJOPDRTCNNGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-2-9(11(16)17)14-6-3-4-8(12)7(5-6)10(13)15/h3-5,9,14H,2H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 2-(3-carbamoyl-4-fluoroanilino)butanoic acid?
2-(3-carbamoyl-4-fluoroanilino)butanoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoyl-4-fluoroanilino)butanoic acid is sourced from PubChem (CID 115352673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).