3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid

C27H31FN2O4 — CID 155528415

IUPAC3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCC(=O)O)cc1
InChIInChI=1S/C27H31FN2O4/c1-27(2,3)16-20-17-29-23(30(20)15-14-24(31)32)13-10-18-8-11-19(12-9-18)21-6-5-7-22(28)25(21)26(33)34-4/h5-9,11-12,17H,10,13-16H2,1-4H3,(H,31,32)
InChIKeyHAILRGHMXHIZSJ-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.32
Rot. Bonds9

About 3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid

3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid (PubChem CID 155528415) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid
PubChem CID155528415
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCC(=O)O)cc1
InChIInChI=1S/C27H31FN2O4/c1-27(2,3)16-20-17-29-23(30(20)15-14-24(31)32)13-10-18-8-11-19(12-9-18)21-6-5-7-22(28)25(21)26(33)34-4/h5-9,11-12,17H,10,13-16H2,1-4H3,(H,31,32)
InChIKeyHAILRGHMXHIZSJ-UHFFFAOYSA-N
XLogP5.32
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid (CID 155528415) is 3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid is COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCC(=O)O)cc1.
What is the InChIKey of 3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid?
The InChIKey is HAILRGHMXHIZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-27(2,3)16-20-17-29-23(30(20)15-14-24(31)32)13-10-18-8-11-19(12-9-18)21-6-5-7-22(28)25(21)26(33)34-4/h5-9,11-12,17H,10,13-16H2,1-4H3,(H,31,32).
What are the key properties of 3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid?
3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid has a molecular weight of 466.55 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 155528415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).