2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid

C13H14F3NO3 — CID 104682373

IUPAC2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
SMILESCC(CCCNC(=O)c1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-7(13(19)20)3-2-4-17-12(18)8-5-9(14)11(16)10(15)6-8/h5-7H,2-4H2,1H3,(H,17,18)(H,19,20)
InChIKeyYHRNXDDITPXEBQ-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.33
Rot. Bonds6

About 2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid

2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid (PubChem CID 104682373) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
PubChem CID104682373
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
SMILESCC(CCCNC(=O)c1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-7(13(19)20)3-2-4-17-12(18)8-5-9(14)11(16)10(15)6-8/h5-7H,2-4H2,1H3,(H,17,18)(H,19,20)
InChIKeyYHRNXDDITPXEBQ-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
3,4,5-trifluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103861735
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid
CID 114006336
5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440696
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114819196
5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
CID 104682759
2-methyl-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 104681984
5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774
5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid (CID 104682373) is 2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid is CC(CCCNC(=O)c1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid?
The InChIKey is YHRNXDDITPXEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-7(13(19)20)3-2-4-17-12(18)8-5-9(14)11(16)10(15)6-8/h5-7H,2-4H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid?
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 104682373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).