4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid

C25H29N3O4 — CID 10320785

IUPAC4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CN[C@H](Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H29N3O4/c1-2-3-9-23-27-16-21(28(23)17-19-10-12-20(13-11-19)24(29)30)15-26-22(25(31)32)14-18-7-5-4-6-8-18/h4-8,10-13,16,22,26H,2-3,9,14-15,17H2,1H3,(H,29,30)(H,31,32)/t22-/m1/s1
InChIKeyMAKQOQPMIFHNRJ-JOCHJYFZSA-N
MW435.52 g/mol
LogP3.76
Rot. Bonds12

About 4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 10320785) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID10320785
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CN[C@H](Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H29N3O4/c1-2-3-9-23-27-16-21(28(23)17-19-10-12-20(13-11-19)24(29)30)15-26-22(25(31)32)14-18-7-5-4-6-8-18/h4-8,10-13,16,22,26H,2-3,9,14-15,17H2,1H3,(H,29,30)(H,31,32)/t22-/m1/s1
InChIKeyMAKQOQPMIFHNRJ-JOCHJYFZSA-N
XLogP3.76
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid (CID 10320785) is 4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(CN[C@H](Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is MAKQOQPMIFHNRJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-2-3-9-23-27-16-21(28(23)17-19-10-12-20(13-11-19)24(29)30)15-26-22(25(31)32)14-18-7-5-4-6-8-18/h4-8,10-13,16,22,26H,2-3,9,14-15,17H2,1H3,(H,29,30)(H,31,32)/t22-/m1/s1.
What are the key properties of 4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 435.52 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[[[(1R)-1-carboxy-2-phenylethyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10320785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).