3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid

C11H16N2O3S — CID 106346194

IUPAC3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)C(NCc1ccsc1C(=O)O)C(N)=O
InChIInChI=1S/C11H16N2O3S/c1-6(2)8(10(12)14)13-5-7-3-4-17-9(7)11(15)16/h3-4,6,8,13H,5H2,1-2H3,(H2,12,14)(H,15,16)
InChIKeyHCLBNXQGYDXFRG-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.05
Rot. Bonds6

About 3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid

3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 106346194) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID106346194
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)C(NCc1ccsc1C(=O)O)C(N)=O
InChIInChI=1S/C11H16N2O3S/c1-6(2)8(10(12)14)13-5-7-3-4-17-9(7)11(15)16/h3-4,6,8,13H,5H2,1-2H3,(H2,12,14)(H,15,16)
InChIKeyHCLBNXQGYDXFRG-UHFFFAOYSA-N
XLogP1.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244165
3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103250747
3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103254041
3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103248443
3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
3-[[[(1S)-1-cyclohexylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257519
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 106344350
3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265722
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640914
3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103259005

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid (CID 106346194) is 3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid is CC(C)C(NCc1ccsc1C(=O)O)C(N)=O.
What is the InChIKey of 3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is HCLBNXQGYDXFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(2)8(10(12)14)13-5-7-3-4-17-9(7)11(15)16/h3-4,6,8,13H,5H2,1-2H3,(H2,12,14)(H,15,16).
What are the key properties of 3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106346194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).