2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid

C12H17NO3S — CID 79792186

IUPAC2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(C)c(C)s1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-5-12(4,11(15)16)13-10(14)9-6-7(2)8(3)17-9/h6H,5H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyBXJYGWLUAAPLKD-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.35
Rot. Bonds4

About 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid

2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 79792186) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
PubChem CID79792186
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(C)c(C)s1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-5-12(4,11(15)16)13-10(14)9-6-7(2)8(3)17-9/h6H,5H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyBXJYGWLUAAPLKD-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-hydroxy-2-methylbutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 64556214
N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 62401997
N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide
CID 65238698
2-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 79793352
2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 120518486
N-(2-hydroxy-2-methylbutyl)-4,5-dimethylthiophene-2-carboxamide
CID 65112566
2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylbutanoic acid
CID 79792816
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79996495
(2R)-4-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821349
2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 120686259

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid (CID 79792186) is 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc(C)c(C)s1)C(=O)O.
What is the InChIKey of 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is BXJYGWLUAAPLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-5-12(4,11(15)16)13-10(14)9-6-7(2)8(3)17-9/h6H,5H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79792186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).