4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid

C12H21NO4S — CID 120531310

IUPAC4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid
SMILESCCC(C)OCC(=O)NC1(C(=O)O)CCSCC1
InChIInChI=1S/C12H21NO4S/c1-3-9(2)17-8-10(14)13-12(11(15)16)4-6-18-7-5-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAZVBRDXQUNLMOF-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.27
Rot. Bonds6

About 4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid

4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid (PubChem CID 120531310) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid
PubChem CID120531310
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid
SMILESCCC(C)OCC(=O)NC1(C(=O)O)CCSCC1
InChIInChI=1S/C12H21NO4S/c1-3-9(2)17-8-10(14)13-12(11(15)16)4-6-18-7-5-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAZVBRDXQUNLMOF-UHFFFAOYSA-N
XLogP1.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid (CID 120531310) is 4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid is CCC(C)OCC(=O)NC1(C(=O)O)CCSCC1.
What is the InChIKey of 4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid?
The InChIKey is AZVBRDXQUNLMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-3-9(2)17-8-10(14)13-12(11(15)16)4-6-18-7-5-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid?
4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).