2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid

C12H17NO3S — CID 84557828

IUPAC2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1scc(C(=O)NC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C12H17NO3S/c1-6(2)10(12(15)16)13-11(14)9-5-17-8(4)7(9)3/h5-6,10H,1-4H3,(H,13,14)(H,15,16)
InChIKeyYCFGYMGSUWCGSY-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.20
Rot. Bonds4

About 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid

2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 84557828) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID84557828
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1scc(C(=O)NC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C12H17NO3S/c1-6(2)10(12(15)16)13-11(14)9-5-17-8(4)7(9)3/h5-6,10H,1-4H3,(H,13,14)(H,15,16)
InChIKeyYCFGYMGSUWCGSY-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-4,5-dimethylthiophene-3-carboxamide
CID 17217413
N-(1-bromopropan-2-yl)-4,5-dimethylthiophene-3-carboxamide
CID 131015402
(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid
CID 55012835
3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid
CID 119170260
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 119369297
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 79684876
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 79010793
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 120513273
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563
4,5-dimethyl-N-phenylthiophene-3-carboxamide
CID 3475307

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid (CID 84557828) is 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid is Cc1scc(C(=O)NC(C(=O)O)C(C)C)c1C.
What is the InChIKey of 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is YCFGYMGSUWCGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-6(2)10(12(15)16)13-11(14)9-5-17-8(4)7(9)3/h5-6,10H,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid?
2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.20, 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-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 84557828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).