5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid

C17H22F2N2O4 — CID 119234490

IUPAC5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCCCCC(=O)O
InChIInChI=1S/C17H22F2N2O4/c1-10(2)15(17(25)20-9-4-3-8-13(22)23)21-16(24)14-11(18)6-5-7-12(14)19/h5-7,10,15H,3-4,8-9H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)
InChIKeyCEQJXFMDUPQCBD-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.09
Rot. Bonds9

About 5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid

5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid (PubChem CID 119234490) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is 5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
PubChem CID119234490
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCCCCC(=O)O
InChIInChI=1S/C17H22F2N2O4/c1-10(2)15(17(25)20-9-4-3-8-13(22)23)21-16(24)14-11(18)6-5-7-12(14)19/h5-7,10,15H,3-4,8-9H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)
InChIKeyCEQJXFMDUPQCBD-UHFFFAOYSA-N
XLogP2.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 97012243
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
N-[(2R)-1-[[3-(dimethylamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 94145988
N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 2104226
N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide;hydrochloride
CID 119508620
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
5-[(2,6-difluorobenzoyl)amino]hexanoic acid
CID 82854153
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24537098
2,6-difluoro-N-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43011713
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 34978740
8-[(2-chloro-6-fluorobenzoyl)amino]octanoic acid
CID 10663193

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid (CID 119234490) is 5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid is CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid?
The InChIKey is CEQJXFMDUPQCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-10(2)15(17(25)20-9-4-3-8-13(22)23)21-16(24)14-11(18)6-5-7-12(14)19/h5-7,10,15H,3-4,8-9H2,1-2H3,(H,20,25)(H,21,24)(H,22,23).
What are the key properties of 5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid?
5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid has a molecular weight of 356.37 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 119234490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).