3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid

C13H18N2O4S — CID 43357944

IUPAC3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid
SMILESCC(C)(C)C(=O)NCCC(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)12(19)14-6-4-9(16)15-8-5-7-20-10(8)11(17)18/h5,7H,4,6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyLDQHNIJITJETCX-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.94
Rot. Bonds5

About 3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid

3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid (PubChem CID 43357944) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid
PubChem CID43357944
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid
SMILESCC(C)(C)C(=O)NCCC(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)12(19)14-6-4-9(16)15-8-5-7-20-10(8)11(17)18/h5,7H,4,6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyLDQHNIJITJETCX-UHFFFAOYSA-N
XLogP1.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid (CID 43357944) is 3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid is CC(C)(C)C(=O)NCCC(=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid?
The InChIKey is LDQHNIJITJETCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2,3)12(19)14-6-4-9(16)15-8-5-7-20-10(8)11(17)18/h5,7H,4,6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid?
3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).