5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid

C10H19NO3S — CID 103266114

IUPAC5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid
SMILESCSCC(C)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C10H19NO3S/c1-7(6-15-2)11-5-8-3-4-9(14-8)10(12)13/h7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyJLBOLUCHDLRQNY-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.96
Rot. Bonds6

About 5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid

5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid (PubChem CID 103266114) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid
PubChem CID103266114
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid
SMILESCSCC(C)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C10H19NO3S/c1-7(6-15-2)11-5-8-3-4-9(14-8)10(12)13/h7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyJLBOLUCHDLRQNY-UHFFFAOYSA-N
XLogP0.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-hydroxypentan-2-ylamino)methyl]oxolane-2-carboxylic acid
CID 103263714
5-[(1-cyclopropylethylamino)methyl]oxolane-2-carboxylic acid
CID 103238552
5-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]oxolane-2-carboxylic acid
CID 103246270
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
5-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]oxolane-2-carboxylic acid
CID 103262784
5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]oxolane-2-carboxylic acid
CID 103266670
5-[[(3-methoxy-2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103245618
5-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]oxolane-2-carboxylic acid
CID 103263831
5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103239200
5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 106231891
5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
5-[[(2-methylcyclopropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103249911

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid (CID 103266114) is 5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid is CSCC(C)NCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid?
The InChIKey is JLBOLUCHDLRQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-7(6-15-2)11-5-8-3-4-9(14-8)10(12)13/h7-9,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid?
5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid has a molecular weight of 233.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfanylpropan-2-ylamino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 103266114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).