4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid

C12H18N2O4S — CID 2900629

IUPAC4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid
SMILESCCOC(=O)C(CC)(CCC(=O)O)c1csc(N)n1
InChIInChI=1S/C12H18N2O4S/c1-3-12(6-5-9(15)16,10(17)18-4-2)8-7-19-11(13)14-8/h7H,3-6H2,1-2H3,(H2,13,14)(H,15,16)
InChIKeyWKUDDFASHAJETJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.80
Rot. Bonds7

About 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid

4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid (PubChem CID 2900629) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid
PubChem CID2900629
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid
SMILESCCOC(=O)C(CC)(CCC(=O)O)c1csc(N)n1
InChIInChI=1S/C12H18N2O4S/c1-3-12(6-5-9(15)16,10(17)18-4-2)8-7-19-11(13)14-8/h7H,3-6H2,1-2H3,(H2,13,14)(H,15,16)
InChIKeyWKUDDFASHAJETJ-UHFFFAOYSA-N
XLogP1.80
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid (CID 2900629) is 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid is CCOC(=O)C(CC)(CCC(=O)O)c1csc(N)n1.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid?
The InChIKey is WKUDDFASHAJETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-12(6-5-9(15)16,10(17)18-4-2)8-7-19-11(13)14-8/h7H,3-6H2,1-2H3,(H2,13,14)(H,15,16).
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid?
4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylhexanoic acid is sourced from PubChem (CID 2900629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).