2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid

C13H19NO4S — CID 103974382

IUPAC2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
SMILESCCOC(=O)C(CC)(CCc1scnc1C)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-4-13(11(15)16,12(17)18-5-2)7-6-10-9(3)14-8-19-10/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeySQJXGWIGIWFTQY-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.43
Rot. Bonds7

About 2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid

2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid (PubChem CID 103974382) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
PubChem CID103974382
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
SMILESCCOC(=O)C(CC)(CCc1scnc1C)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-4-13(11(15)16,12(17)18-5-2)7-6-10-9(3)14-8-19-10/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeySQJXGWIGIWFTQY-UHFFFAOYSA-N
XLogP2.43
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid (CID 103974382) is 2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid is CCOC(=O)C(CC)(CCc1scnc1C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid?
The InChIKey is SQJXGWIGIWFTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-13(11(15)16,12(17)18-5-2)7-6-10-9(3)14-8-19-10/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid?
2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid has a molecular weight of 285.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid is sourced from PubChem (CID 103974382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).