2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

C20H24F3N3O4 — CID 22143760

IUPAC2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cncn1Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C20H24F3N3O4/c1-13(2)8-17(18(27)28)26(19(29)30)7-6-16-10-24-12-25(16)11-14-4-3-5-15(9-14)20(21,22)23/h3-5,9-10,12-13,17H,6-8,11H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQKOMGVLWLLDLAZ-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.97
Rot. Bonds9

About 2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 22143760) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID22143760
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cncn1Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C20H24F3N3O4/c1-13(2)8-17(18(27)28)26(19(29)30)7-6-16-10-24-12-25(16)11-14-4-3-5-15(9-14)20(21,22)23/h3-5,9-10,12-13,17H,6-8,11H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQKOMGVLWLLDLAZ-UHFFFAOYSA-N
XLogP3.97
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 22143760) is 2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CCc1cncn1Cc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is QKOMGVLWLLDLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c1-13(2)8-17(18(27)28)26(19(29)30)7-6-16-10-24-12-25(16)11-14-4-3-5-15(9-14)20(21,22)23/h3-5,9-10,12-13,17H,6-8,11H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 427.42 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22143760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).