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

C20H24F3N3O4 — CID 67111443

IUPAC2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1cncn1Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C20H24F3N3O4/c1-12(2)7-16(19(29)30)25-8-15(18(27)28)17-9-24-11-26(17)10-13-3-5-14(6-4-13)20(21,22)23/h3-6,9,11-12,15-16,25H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyRZLNJWJMJDDZKN-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.21
Rot. Bonds10

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

2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 67111443) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID67111443
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1cncn1Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C20H24F3N3O4/c1-12(2)7-16(19(29)30)25-8-15(18(27)28)17-9-24-11-26(17)10-13-3-5-14(6-4-13)20(21,22)23/h3-6,9,11-12,15-16,25H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyRZLNJWJMJDDZKN-UHFFFAOYSA-N
XLogP3.21
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 67111443) is 2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NCC(C(=O)O)c1cncn1Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is RZLNJWJMJDDZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c1-12(2)7-16(19(29)30)25-8-15(18(27)28)17-9-24-11-26(17)10-13-3-5-14(6-4-13)20(21,22)23/h3-6,9,11-12,15-16,25H,7-8,10H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 427.42 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 67111443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).