2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid

C15H21N3O2S — CID 106806640

IUPAC2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid
SMILESCCC(CCCn1ccnc1-c1cccs1)(NC)C(=O)O
InChIInChI=1S/C15H21N3O2S/c1-3-15(16-2,14(19)20)7-5-9-18-10-8-17-13(18)12-6-4-11-21-12/h4,6,8,10-11,16H,3,5,7,9H2,1-2H3,(H,19,20)
InChIKeyLJWKRIRODMUXGB-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.84
Rot. Bonds8

About 2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid

2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid (PubChem CID 106806640) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid
PubChem CID106806640
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid
SMILESCCC(CCCn1ccnc1-c1cccs1)(NC)C(=O)O
InChIInChI=1S/C15H21N3O2S/c1-3-15(16-2,14(19)20)7-5-9-18-10-8-17-13(18)12-6-4-11-21-12/h4,6,8,10-11,16H,3,5,7,9H2,1-2H3,(H,19,20)
InChIKeyLJWKRIRODMUXGB-UHFFFAOYSA-N
XLogP2.84
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid (CID 106806640) is 2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid is CCC(CCCn1ccnc1-c1cccs1)(NC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid?
The InChIKey is LJWKRIRODMUXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-15(16-2,14(19)20)7-5-9-18-10-8-17-13(18)12-6-4-11-21-12/h4,6,8,10-11,16H,3,5,7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid?
2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid has a molecular weight of 307.42 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(2-thiophen-2-ylimidazol-1-yl)pentanoic acid is sourced from PubChem (CID 106806640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).