3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid

C15H22N2O4S — CID 82033439

IUPAC3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid
SMILESCc1cc(C(=O)NC(C(=O)O)C(C)C)c(NC(=O)C(C)C)s1
InChIInChI=1S/C15H22N2O4S/c1-7(2)11(15(20)21)16-13(19)10-6-9(5)22-14(10)17-12(18)8(3)4/h6-8,11H,1-5H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyPJHSJMXIIPHYTG-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.49
Rot. Bonds6

About 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid

3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid (PubChem CID 82033439) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid
PubChem CID82033439
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid
SMILESCc1cc(C(=O)NC(C(=O)O)C(C)C)c(NC(=O)C(C)C)s1
InChIInChI=1S/C15H22N2O4S/c1-7(2)11(15(20)21)16-13(19)10-6-9(5)22-14(10)17-12(18)8(3)4/h6-8,11H,1-5H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyPJHSJMXIIPHYTG-UHFFFAOYSA-N
XLogP2.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
CID 82033455
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563
(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-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 84557828
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
CID 82033430
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
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid
CID 119348380
(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 122111192

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid (CID 82033439) is 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid is Cc1cc(C(=O)NC(C(=O)O)C(C)C)c(NC(=O)C(C)C)s1.
What is the InChIKey of 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid?
The InChIKey is PJHSJMXIIPHYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-7(2)11(15(20)21)16-13(19)10-6-9(5)22-14(10)17-12(18)8(3)4/h6-8,11H,1-5H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid?
3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid has a molecular weight of 326.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 82033439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).