2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid

C13H14F3NO3 — CID 79749694

IUPAC2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-3-6-13(2,12(19)20)17-11(18)7-4-5-8(14)10(16)9(7)15/h4-5H,3,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGKLMJCHUXNFSHB-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.48
Rot. Bonds5

About 2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid

2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid (PubChem CID 79749694) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
PubChem CID79749694
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-3-6-13(2,12(19)20)17-11(18)7-4-5-8(14)10(16)9(7)15/h4-5H,3,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGKLMJCHUXNFSHB-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoic acid
CID 43618517
2-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 115298445
2-[(4-fluoro-3-methylbenzoyl)amino]-2-methylpentanoic acid
CID 55163046
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914
2-[(2-fluoropyridine-3-carbonyl)amino]-2-methylpentanoic acid
CID 114037475
2-[(2-hydroxy-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 43618664
N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide
CID 114303732
2-methyl-2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 113227894
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
2-[(2,4-dimethoxybenzoyl)amino]-2-methylpentanoic acid
CID 43618581
2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]-2-methylpentanoic acid
CID 119192133
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid (CID 79749694) is 2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid is CCCC(C)(NC(=O)c1ccc(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid?
The InChIKey is GKLMJCHUXNFSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-3-6-13(2,12(19)20)17-11(18)7-4-5-8(14)10(16)9(7)15/h4-5H,3,6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid?
2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 79749694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).