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

C13H14F3NO4 — CID 82008900

IUPAC4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H14F3NO4/c1-6(2-3-9(18)19)5-17-13(21)7-4-8(14)11(16)12(20)10(7)15/h4,6,20H,2-3,5H2,1H3,(H,17,21)(H,18,19)
InChIKeyUUSBHHUACVGIQG-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.04
Rot. Bonds6

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

4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid (PubChem CID 82008900) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid
PubChem CID82008900
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H14F3NO4/c1-6(2-3-9(18)19)5-17-13(21)7-4-8(14)11(16)12(20)10(7)15/h4,6,20H,2-3,5H2,1H3,(H,17,21)(H,18,19)
InChIKeyUUSBHHUACVGIQG-UHFFFAOYSA-N
XLogP2.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 114316911
5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 82009047
N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 62651111
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589
5-[(2-fluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82682663
N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106118024
5-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 82009424
5-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82826570
2,4,5-trifluoro-3-hydroxy-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 99854560
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 55026463
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 43501008
5-[(2-fluoro-6-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 82010234

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid (CID 82008900) is 4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid is CC(CCC(=O)O)CNC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of 4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid?
The InChIKey is UUSBHHUACVGIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-6(2-3-9(18)19)5-17-13(21)7-4-8(14)11(16)12(20)10(7)15/h4,6,20H,2-3,5H2,1H3,(H,17,21)(H,18,19).
What are the key properties of 4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid?
4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 82008900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).