3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid

C12H17NO3S — CID 81368751

IUPAC3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCCc1ccc(C(=O)NCC(C)(C)C(=O)O)s1
InChIInChI=1S/C12H17NO3S/c1-4-8-5-6-9(17-8)10(14)13-7-12(2,3)11(15)16/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyJCOMBCXVAOWUOC-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.15
Rot. Bonds5

About 3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid

3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 81368751) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID81368751
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCCc1ccc(C(=O)NCC(C)(C)C(=O)O)s1
InChIInChI=1S/C12H17NO3S/c1-4-8-5-6-9(17-8)10(14)13-7-12(2,3)11(15)16/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyJCOMBCXVAOWUOC-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001322
N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide
CID 106143771
3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367795
4-[[(5-ethylthiophene-2-carbonyl)amino]methyl]benzoic acid
CID 43358625
5-ethyl-N-[(2R)-2-hydroxypropyl]thiophene-2-carboxamide
CID 83031120
6-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43170039
N-(2-cyanopropan-2-yl)-5-ethylthiophene-2-carboxamide
CID 55028707
2-[[(5-ethylthiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324276
3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427108
N-(6-chlorohexyl)-5-ethylthiophene-2-carboxamide
CID 107847091
5-[(5-ethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009173
2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
CID 81369148

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 81368751) is 3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid is CCc1ccc(C(=O)NCC(C)(C)C(=O)O)s1.
What is the InChIKey of 3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is JCOMBCXVAOWUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-8-5-6-9(17-8)10(14)13-7-12(2,3)11(15)16/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81368751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).