4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid

C9H15NO4S — CID 115291747

IUPAC4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
SMILESCSCC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C9H15NO4S/c1-15-6-7(11)10-9(8(12)13)2-4-14-5-3-9/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyBWJRKXUKYQGHQN-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.10
Rot. Bonds4

About 4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid

4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid (PubChem CID 115291747) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
PubChem CID115291747
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
SMILESCSCC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C9H15NO4S/c1-15-6-7(11)10-9(8(12)13)2-4-14-5-3-9/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyBWJRKXUKYQGHQN-UHFFFAOYSA-N
XLogP0.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-aminopentanoylamino)oxane-4-carboxylic acid
CID 115292369
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide
CID 106300644
4-(4-aminobutanoylamino)oxane-4-carboxylic acid
CID 115292423
4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291568
4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
CID 71222479
4-[(6-amino-4-methylhexanoyl)amino]oxane-4-carboxylic acid
CID 115292419
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid
CID 115291678
4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid
CID 113280130
4-[(2-cyclobutylacetyl)amino]oxane-4-carboxylic acid
CID 103162101
4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid
CID 115291564
4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]oxane-4-carboxylic acid
CID 113280419

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid (CID 115291747) is 4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid is CSCC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid?
The InChIKey is BWJRKXUKYQGHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-15-6-7(11)10-9(8(12)13)2-4-14-5-3-9/h2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid?
4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).