2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid

C11H12F2N2O3 — CID 55129479

IUPAC2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
SMILESCCC(N)C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C11H12F2N2O3/c1-2-8(14)10(16)15-9-4-7(13)6(12)3-5(9)11(17)18/h3-4,8H,2,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyOTGFXXOWLSYCHQ-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.34
Rot. Bonds4

About 2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid

2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid (PubChem CID 55129479) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
PubChem CID55129479
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
SMILESCCC(N)C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C11H12F2N2O3/c1-2-8(14)10(16)15-9-4-7(13)6(12)3-5(9)11(17)18/h3-4,8H,2,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyOTGFXXOWLSYCHQ-UHFFFAOYSA-N
XLogP1.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid
CID 62865745
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
5-(2-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712184
4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 62866986
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437
(2S)-2-amino-N-(2-fluoro-5-methylphenyl)butanamide
CID 79025128
2-amino-N-(5-bromo-2-fluorophenyl)butanamide
CID 43649633
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044
2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid
CID 64679134

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid?
The IUPAC name of 2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid (CID 55129479) is 2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid?
The canonical SMILES for 2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid is CCC(N)C(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid?
The InChIKey is OTGFXXOWLSYCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-2-8(14)10(16)15-9-4-7(13)6(12)3-5(9)11(17)18/h3-4,8H,2,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid?
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid has a molecular weight of 258.22 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid is sourced from PubChem (CID 55129479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).