4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid

C12H19NO3S — CID 103253110

IUPAC4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCC(C)(CO)NCc1cc(C(=O)O)sc1C
InChIInChI=1S/C12H19NO3S/c1-4-12(3,7-14)13-6-9-5-10(11(15)16)17-8(9)2/h5,13-14H,4,6-7H2,1-3H3,(H,15,16)
InChIKeyIEYOXDBBWJJZDL-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.01
Rot. Bonds6

About 4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103253110) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103253110
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCC(C)(CO)NCc1cc(C(=O)O)sc1C
InChIInChI=1S/C12H19NO3S/c1-4-12(3,7-14)13-6-9-5-10(11(15)16)17-8(9)2/h5,13-14H,4,6-7H2,1-3H3,(H,15,16)
InChIKeyIEYOXDBBWJJZDL-UHFFFAOYSA-N
XLogP2.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103264443
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342
2-methyl-2-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol
CID 64551186
4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103231765
5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103261480
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342
4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114167528

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 103253110) is 4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid is CCC(C)(CO)NCc1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is IEYOXDBBWJJZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-12(3,7-14)13-6-9-5-10(11(15)16)17-8(9)2/h5,13-14H,4,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103253110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).