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

C12H12F3NO4 — CID 80538589

IUPAC2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-5(12(19)20)2-3-16-11(18)6-4-7(13)9(15)10(17)8(6)14/h4-5,17H,2-3H2,1H3,(H,16,18)(H,19,20)
InChIKeyDFRIUAOPJZHGEG-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.65
Rot. Bonds5

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

2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid (PubChem CID 80538589) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
PubChem CID80538589
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-5(12(19)20)2-3-16-11(18)6-4-7(13)9(15)10(17)8(6)14/h4-5,17H,2-3H2,1H3,(H,16,18)(H,19,20)
InChIKeyDFRIUAOPJZHGEG-UHFFFAOYSA-N
XLogP1.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.65
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

2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 43501008
2,4,5-trifluoro-3-hydroxy-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 99854560
4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid
CID 82008900
4-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 115298591
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 43469590
N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 114316911
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80538483
N-[3-(ethylamino)propyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 43601777
(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid
CID 107144807
N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 62651111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid (CID 80538589) is 2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid is CC(CCNC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
The InChIKey is DFRIUAOPJZHGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-5(12(19)20)2-3-16-11(18)6-4-7(13)9(15)10(17)8(6)14/h4-5,17H,2-3H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid has a molecular weight of 291.23 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 80538589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).