5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

C16H21N3O3S — CID 91953270

IUPAC5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCc1nccn1CCCNC(=O)CC(CC(=O)O)c1cccs1
InChIInChI=1S/C16H21N3O3S/c1-12-17-6-8-19(12)7-3-5-18-15(20)10-13(11-16(21)22)14-4-2-9-23-14/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyJLCZNOXVSJCSNM-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.41
Rot. Bonds9

About 5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 91953270) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID91953270
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCc1nccn1CCCNC(=O)CC(CC(=O)O)c1cccs1
InChIInChI=1S/C16H21N3O3S/c1-12-17-6-8-19(12)7-3-5-18-15(20)10-13(11-16(21)22)14-4-2-9-23-14/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyJLCZNOXVSJCSNM-UHFFFAOYSA-N
XLogP2.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-5-(3-pyrazol-1-ylpropylamino)-3-thiophen-2-ylpentanoic acid
CID 91953225
5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 91953280
5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 82128267
5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid
CID 91953107
(3R)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97354716
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111771623
1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea
CID 97317498
(2R)-2-[3-(2-methylimidazol-1-yl)propylcarbamoylamino]-N-phenylpropanamide
CID 96524441
7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
N-(3-hydroxy-3-phenylpropyl)-4-(2-methylimidazol-1-yl)butanamide
CID 111471950
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43355028
5-oxo-5-[(2-propan-2-ylpyrazol-3-yl)amino]-3-thiophen-2-ylpentanoic acid
CID 91953257

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of 5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (CID 91953270) is 5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for 5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for 5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is Cc1nccn1CCCNC(=O)CC(CC(=O)O)c1cccs1.
What is the InChIKey of 5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is JLCZNOXVSJCSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12-17-6-8-19(12)7-3-5-18-15(20)10-13(11-16(21)22)14-4-2-9-23-14/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 335.43 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 91953270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).