2-(2-aminobutanoylamino)-4-fluorobenzoic acid

C11H13FN2O3 — CID 61156854

IUPAC2-(2-aminobutanoylamino)-4-fluorobenzoic acid
SMILESCCC(N)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-2-8(13)10(15)14-9-5-6(12)3-4-7(9)11(16)17/h3-5,8H,2,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyNTJFPFSTVMFGAJ-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.20
Rot. Bonds4

About 2-(2-aminobutanoylamino)-4-fluorobenzoic acid

2-(2-aminobutanoylamino)-4-fluorobenzoic acid (PubChem CID 61156854) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-(2-aminobutanoylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2-aminobutanoylamino)-4-fluorobenzoic acid
PubChem CID61156854
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2-(2-aminobutanoylamino)-4-fluorobenzoic acid
SMILESCCC(N)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-2-8(13)10(15)14-9-5-6(12)3-4-7(9)11(16)17/h3-5,8H,2,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyNTJFPFSTVMFGAJ-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

2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
(2S)-2-amino-N-(2-bromo-5-fluorophenyl)butanamide
CID 103794714
2-[(2-amino-3-methylbutanoyl)amino]-4-fluorobenzoic acid
CID 61158299
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
CID 61158303
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448
(2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide
CID 119856697
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183430
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutanoylamino)-4-fluorobenzoic acid?
The IUPAC name of 2-(2-aminobutanoylamino)-4-fluorobenzoic acid (CID 61156854) is 2-(2-aminobutanoylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(2-aminobutanoylamino)-4-fluorobenzoic acid?
The canonical SMILES for 2-(2-aminobutanoylamino)-4-fluorobenzoic acid is CCC(N)C(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(2-aminobutanoylamino)-4-fluorobenzoic acid?
The InChIKey is NTJFPFSTVMFGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-2-8(13)10(15)14-9-5-6(12)3-4-7(9)11(16)17/h3-5,8H,2,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-aminobutanoylamino)-4-fluorobenzoic acid?
2-(2-aminobutanoylamino)-4-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 2-(2-aminobutanoylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 61156854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).