4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid

C20H27N3O3S — CID 87218895

IUPAC4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CNC(=O)C(S)CC)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H27N3O3S/c1-3-5-6-18-21-11-16(12-22-19(24)17(27)4-2)23(18)13-14-7-9-15(10-8-14)20(25)26/h7-11,17,27H,3-6,12-13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyWAPLDLQDKNQMMC-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.30
Rot. Bonds10

About 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 87218895) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID87218895
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CNC(=O)C(S)CC)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H27N3O3S/c1-3-5-6-18-21-11-16(12-22-19(24)17(27)4-2)23(18)13-14-7-9-15(10-8-14)20(25)26/h7-11,17,27H,3-6,12-13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyWAPLDLQDKNQMMC-UHFFFAOYSA-N
XLogP3.30
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 141217344
4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 52913511
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide
CID 141217282
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837
3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
CID 67753581
4-[[2-butyl-5-[2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
CID 67795503
tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
CID 10642438
tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
CID 10569476

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid (CID 87218895) is 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(CNC(=O)C(S)CC)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is WAPLDLQDKNQMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-3-5-6-18-21-11-16(12-22-19(24)17(27)4-2)23(18)13-14-7-9-15(10-8-14)20(25)26/h7-11,17,27H,3-6,12-13H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 389.52 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87218895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).