4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid

C13H23NO3S — CID 120531248

IUPAC4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid
SMILESCCC(C)C(C)C(=O)NC1(C(=O)O)CCSCC1
InChIInChI=1S/C13H23NO3S/c1-4-9(2)10(3)11(15)14-13(12(16)17)5-7-18-8-6-13/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyQNPIWOHDNPXSSY-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.14
Rot. Bonds5

About 4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid

4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid (PubChem CID 120531248) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid
PubChem CID120531248
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid
SMILESCCC(C)C(C)C(=O)NC1(C(=O)O)CCSCC1
InChIInChI=1S/C13H23NO3S/c1-4-9(2)10(3)11(15)14-13(12(16)17)5-7-18-8-6-13/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyQNPIWOHDNPXSSY-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-butan-2-yloxyacetyl)amino]thiane-4-carboxylic acid
CID 120531310
3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263
methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate
CID 97246767
4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
CID 120531140
1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid
CID 81158683
3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid
CID 115000658
1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 43358918
1-[2-(2-methoxyethoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 115910100
3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993797
4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
CID 120531154
1-(2-aminobutanoylamino)cyclohexane-1-carboxylic acid
CID 61158693
3-(2-methoxyethylamino)thiolane-3-carboxylic acid
CID 61341762

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid?
The IUPAC name of 4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid (CID 120531248) is 4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid?
The canonical SMILES for 4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid is CCC(C)C(C)C(=O)NC1(C(=O)O)CCSCC1.
What is the InChIKey of 4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid?
The InChIKey is QNPIWOHDNPXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-4-9(2)10(3)11(15)14-13(12(16)17)5-7-18-8-6-13/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid?
4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid is sourced from PubChem (CID 120531248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).