5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid

C15H19F2NO3 — CID 146145494

IUPAC5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid
SMILESCC(C(=O)N(C)CCCCC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C15H19F2NO3/c1-10(14-11(16)6-5-7-12(14)17)15(21)18(2)9-4-3-8-13(19)20/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20)
InChIKeyONFNMIFPJFFVFF-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.78
Rot. Bonds7

About 5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid

5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid (PubChem CID 146145494) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid
PubChem CID146145494
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid
SMILESCC(C(=O)N(C)CCCCC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C15H19F2NO3/c1-10(14-11(16)6-5-7-12(14)17)15(21)18(2)9-4-3-8-13(19)20/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20)
InChIKeyONFNMIFPJFFVFF-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62986010
4-[2-(3-fluorophenoxy)propanoyl-methylamino]butanoic acid
CID 43360056
4-(2,6-difluorophenyl)pentanoic acid
CID 135358255
N-methyl-N-pentyl-2-phenylpropanamide
CID 90809964
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43359947
6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid
CID 70550691
4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid
CID 119173245
3-[2-(2-fluorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989857
2-(2,6-difluorophenyl)hexan-3-one
CID 83046956
5-[carboxy(methyl)amino]pentanoic acid
CID 89340824
4-[[2-(2-fluorophenoxy)acetyl]-methylamino]butanoic acid
CID 43092345

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid?
The IUPAC name of 5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid (CID 146145494) is 5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid.
What is the SMILES notation for 5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid?
The canonical SMILES for 5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid is CC(C(=O)N(C)CCCCC(=O)O)c1c(F)cccc1F.
What is the InChIKey of 5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid?
The InChIKey is ONFNMIFPJFFVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-10(14-11(16)6-5-7-12(14)17)15(21)18(2)9-4-3-8-13(19)20/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20).
What are the key properties of 5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid?
5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid has a molecular weight of 299.32 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid is sourced from PubChem (CID 146145494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).