4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid

C13H23NO4S — CID 66253390

IUPAC4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C(=O)CSC(C)C)C1COCC1C(=O)O
InChIInChI=1S/C13H23NO4S/c1-4-5-14(12(15)8-19-9(2)3)11-7-18-6-10(11)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeySKYKYWSQQQWQBH-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.47
Rot. Bonds7

About 4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid

4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid (PubChem CID 66253390) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid
PubChem CID66253390
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C(=O)CSC(C)C)C1COCC1C(=O)O
InChIInChI=1S/C13H23NO4S/c1-4-5-14(12(15)8-19-9(2)3)11-7-18-6-10(11)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeySKYKYWSQQQWQBH-UHFFFAOYSA-N
XLogP1.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[acetyl(propyl)amino]oxolane-3-carboxylic acid
CID 66257984
4-[[2-(methylamino)acetyl]-propylamino]oxolane-3-carboxylic acid
CID 66254737
4-[propyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid
CID 66252612
4-[4-aminobutanoyl(propyl)amino]oxolane-3-carboxylic acid
CID 66254547
4-[(2-cyclobutylacetyl)-propylamino]oxolane-3-carboxylic acid
CID 103162016
4-[propyl(2-propylpentanoyl)amino]oxolane-3-carboxylic acid
CID 82985265
4-[(2-piperazin-1-ylacetyl)-propylamino]oxolane-3-carboxylic acid
CID 66257035
4-[[(2R)-2-aminobutanoyl]-propylamino]oxolane-3-carboxylic acid
CID 66254352
4-[(3-methoxy-3-methylbutanoyl)-propylamino]oxolane-3-carboxylic acid
CID 103018900
4-[1-ethoxypropan-2-ylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid
CID 66252537
4-[[(2R)-2-amino-3,3-dimethylbutanoyl]-propylamino]oxolane-3-carboxylic acid
CID 103930132
4-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-propylamino]oxolane-3-carboxylic acid
CID 66251659

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid (CID 66253390) is 4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid is CCCN(C(=O)CSC(C)C)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid?
The InChIKey is SKYKYWSQQQWQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-4-5-14(12(15)8-19-9(2)3)11-7-18-6-10(11)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid?
4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66253390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).