2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid

C27H36F2N2O4 — CID 10624977

IUPAC2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid
SMILES[3H]c1cc(F)cc(F)c1NC(=O)N(CCCCCCC)CCc1ccc(OC(C)(CC)C(=O)O)cc1
InChIInChI=1S/C27H36F2N2O4/c1-4-6-7-8-9-17-31(26(34)30-24-15-12-21(28)19-23(24)29)18-16-20-10-13-22(14-11-20)35-27(3,5-2)25(32)33/h10-15,19H,4-9,16-18H2,1-3H3,(H,30,34)(H,32,33)/i15T
InChIKeyVGSJXSLGVQINOL-BBSCNJGJSA-N
MW492.60 g/mol
LogP6.64
Rot. Bonds14

About 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid

2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid (PubChem CID 10624977) has the molecular formula C27H36F2N2O4 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid
PubChem CID10624977
Molecular FormulaC27H36F2N2O4
Molecular Weight492.60 g/mol
Exact Mass492.27
IUPAC Name2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid
SMILES[3H]c1cc(F)cc(F)c1NC(=O)N(CCCCCCC)CCc1ccc(OC(C)(CC)C(=O)O)cc1
InChIInChI=1S/C27H36F2N2O4/c1-4-6-7-8-9-17-31(26(34)30-24-15-12-21(28)19-23(24)29)18-16-20-10-13-22(14-11-20)35-27(3,5-2)25(32)33/h10-15,19H,4-9,16-18H2,1-3H3,(H,30,34)(H,32,33)/i15T
InChIKeyVGSJXSLGVQINOL-BBSCNJGJSA-N
XLogP6.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

GW-2331
CID 657048
2-(4-{2-[3-(2,4-Difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 9847836
Propanoic acid, 2-(4-(2-((((4-fluorophenyl)amino)carbonyl)heptylamino)ethyl)phenoxy)-2-methyl-
CID 11826628
Ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 44523344
2-[2,6-Difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166626719
2-[2-Fluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166627218
2-[2,6-Difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166631685
2-[2-Fluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166634628
2-Methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid
CID 166635742
2-(4-{2-[1-Cycloheptyl-3-(2,4-difluoro-phenyl)-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 10743135
2-(4-{2-[1-(5-Cyclohexyl-pentyl)-3-(4-fluoro-phenyl)-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 44348875
Ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924101

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid?
The IUPAC name of 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid (CID 10624977) is 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid is [3H]c1cc(F)cc(F)c1NC(=O)N(CCCCCCC)CCc1ccc(OC(C)(CC)C(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid?
The InChIKey is VGSJXSLGVQINOL-BBSCNJGJSA-N. The full InChI is InChI=1S/C27H36F2N2O4/c1-4-6-7-8-9-17-31(26(34)30-24-15-12-21(28)19-23(24)29)18-16-20-10-13-22(14-11-20)35-27(3,5-2)25(32)33/h10-15,19H,4-9,16-18H2,1-3H3,(H,30,34)(H,32,33)/i15T.
What are the key properties of 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid?
2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid has a molecular weight of 492.60 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 10624977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).