2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid

C11H11FN2O5 — CID 107794763

IUPAC2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid
SMILESNc1ccc(C(=O)NC(CC(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C11H11FN2O5/c12-7-3-5(13)1-2-6(7)10(17)14-8(11(18)19)4-9(15)16/h1-3,8H,4,13H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyXLINBOVPCJJAAV-UHFFFAOYSA-N
MW270.22 g/mol
LogP0.07
Rot. Bonds5

About 2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid

2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid (PubChem CID 107794763) has the molecular formula C11H11FN2O5 and a molecular weight of 270.22 g/mol. Its IUPAC name is 2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid
PubChem CID107794763
Molecular FormulaC11H11FN2O5
Molecular Weight270.22 g/mol
Exact Mass270.07
IUPAC Name2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid
SMILESNc1ccc(C(=O)NC(CC(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C11H11FN2O5/c12-7-3-5(13)1-2-6(7)10(17)14-8(11(18)19)4-9(15)16/h1-3,8H,4,13H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyXLINBOVPCJJAAV-UHFFFAOYSA-N
XLogP0.07
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid
CID 107794801
(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 103869089
4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 113342355
(2R)-4-amino-2-[(2-fluoro-4-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821559
2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid
CID 78910205
2-[[2-[(4-amino-2-fluorobenzoyl)amino]acetyl]amino]acetic acid
CID 103870021
(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid
CID 107949396
2-[(4-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 24690745
(2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid
CID 22866684
(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
CID 177155034
4-amino-2-fluorobenzohydrazide;formic acid
CID 175317690
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid?
The IUPAC name of 2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid (CID 107794763) is 2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid?
The canonical SMILES for 2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid is Nc1ccc(C(=O)NC(CC(=O)O)C(=O)O)c(F)c1.
What is the InChIKey of 2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid?
The InChIKey is XLINBOVPCJJAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5/c12-7-3-5(13)1-2-6(7)10(17)14-8(11(18)19)4-9(15)16/h1-3,8H,4,13H2,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid?
2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid has a molecular weight of 270.22 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid is sourced from PubChem (CID 107794763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).