5-(2-aminobutanoylamino)-2-fluorobenzoic acid

C11H13FN2O3 — CID 43712184

IUPAC5-(2-aminobutanoylamino)-2-fluorobenzoic acid
SMILESCCC(N)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H13FN2O3/c1-2-9(13)10(15)14-6-3-4-8(12)7(5-6)11(16)17/h3-5,9H,2,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyDORYLAIQGBAYCR-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.20
Rot. Bonds4

About 5-(2-aminobutanoylamino)-2-fluorobenzoic acid

5-(2-aminobutanoylamino)-2-fluorobenzoic acid (PubChem CID 43712184) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 5-(2-aminobutanoylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(2-aminobutanoylamino)-2-fluorobenzoic acid
PubChem CID43712184
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name5-(2-aminobutanoylamino)-2-fluorobenzoic acid
SMILESCCC(N)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H13FN2O3/c1-2-9(13)10(15)14-6-3-4-8(12)7(5-6)11(16)17/h3-5,9H,2,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyDORYLAIQGBAYCR-UHFFFAOYSA-N
XLogP1.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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

5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023087
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999
5-[[(2S)-2-aminopentanoyl]amino]-2-fluorobenzamide
CID 107568539
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)butanamide;hydrochloride
CID 119281097
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluorobenzamide
CID 61180404
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminobutanoylamino)-2-fluorobenzoic acid?
The IUPAC name of 5-(2-aminobutanoylamino)-2-fluorobenzoic acid (CID 43712184) is 5-(2-aminobutanoylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(2-aminobutanoylamino)-2-fluorobenzoic acid?
The canonical SMILES for 5-(2-aminobutanoylamino)-2-fluorobenzoic acid is CCC(N)C(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(2-aminobutanoylamino)-2-fluorobenzoic acid?
The InChIKey is DORYLAIQGBAYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-2-9(13)10(15)14-6-3-4-8(12)7(5-6)11(16)17/h3-5,9H,2,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(2-aminobutanoylamino)-2-fluorobenzoic acid?
5-(2-aminobutanoylamino)-2-fluorobenzoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminobutanoylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 43712184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).