3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid

C10H19NO3S — CID 114993797

IUPAC3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid
SMILESCOCC(C)CNC1(C(=O)O)CCSC1
InChIInChI=1S/C10H19NO3S/c1-8(6-14-2)5-11-10(9(12)13)3-4-15-7-10/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyNCODVXVKYGTPRC-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.82
Rot. Bonds6

About 3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid

3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid (PubChem CID 114993797) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid
PubChem CID114993797
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid
SMILESCOCC(C)CNC1(C(=O)O)CCSC1
InChIInChI=1S/C10H19NO3S/c1-8(6-14-2)5-11-10(9(12)13)3-4-15-7-10/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyNCODVXVKYGTPRC-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyethylamino)thiolane-3-carboxylic acid
CID 61341762
3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid
CID 115000658
3-(2-aminoethylamino)thiolane-3-carboxylic acid
CID 82238943
3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263
3-(2-methylpropylsulfamoylamino)thiolane-3-carboxylic acid
CID 114814506
3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid
CID 114997889
3-(propylamino)thiane-3-carboxylic acid
CID 62872702
4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid
CID 120531310
3-(2-azidoethylamino)thiolane-3-carboxylic acid
CID 66190209
4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid
CID 120531248
1-[[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]amino]cyclobutane-1-carboxylic acid
CID 106991512
4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid
CID 114999487

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid (CID 114993797) is 3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid is COCC(C)CNC1(C(=O)O)CCSC1.
What is the InChIKey of 3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid?
The InChIKey is NCODVXVKYGTPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-8(6-14-2)5-11-10(9(12)13)3-4-15-7-10/h8,11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid?
3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid has a molecular weight of 233.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 114993797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).