2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid

C12H13F2NO3 — CID 79793272

IUPAC2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-3-12(2,11(17)18)15-10(16)8-6-7(13)4-5-9(8)14/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYOMYUPOITXCSCI-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.95
Rot. Bonds4

About 2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid

2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 79793272) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
PubChem CID79793272
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-3-12(2,11(17)18)15-10(16)8-6-7(13)4-5-9(8)14/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYOMYUPOITXCSCI-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
2-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 115298445
N-[3-(aminomethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 63766299
methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
CID 94800835
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
5-bromo-N-(3-ethylpentan-3-yl)-2-fluorobenzamide
CID 65041076
2-[(4-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79793336
2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79806832
2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749694
(2R)-2-[(4-amino-2-ethoxy-5-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 142416090
2,5-difluoro-N-[(2R)-2-phenylbutyl]benzamide
CID 26687345

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid (CID 79793272) is 2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is YOMYUPOITXCSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-3-12(2,11(17)18)15-10(16)8-6-7(13)4-5-9(8)14/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid?
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79793272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).