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

C13H17N3O5S — CID 82033351

IUPAC2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H17N3O5S/c1-5-6(2)22-12(15-7(3)17)10(5)11(19)16-8(13(20)21)4-9(14)18/h8H,4H2,1-3H3,(H2,14,18)(H,15,17)(H,16,19)(H,20,21)
InChIKeyFJOGLHRSBZTAOE-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.38
Rot. Bonds6

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

2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid (PubChem CID 82033351) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid
PubChem CID82033351
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H17N3O5S/c1-5-6(2)22-12(15-7(3)17)10(5)11(19)16-8(13(20)21)4-9(14)18/h8H,4H2,1-3H3,(H2,14,18)(H,15,17)(H,16,19)(H,20,21)
InChIKeyFJOGLHRSBZTAOE-UHFFFAOYSA-N
XLogP0.38
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[(5-acetamidothiophene-2-carbonyl)amino]-4-amino-4-oxobutanoic acid
CID 63713883
(2R)-4-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821349
4-amino-4-oxo-2-[(2,4,5-trimethylfuran-3-carbonyl)amino]butanoic acid
CID 43357141
(2S)-2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-amino-4-oxobutanoic acid
CID 63715392
2-[[2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carbonyl]amino]butanoic acid
CID 82033383
(2R)-4-amino-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 114005864
4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid
CID 43522543
(2R)-4-amino-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-4-oxobutanoic acid
CID 114004747
[(2S)-1-amino-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483417
(2R)-4-amino-2-[(4-methylthiophene-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821224
N-[3-(hydrazinecarbonyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 571260
(2S)-4-amino-2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-4-oxobutanoic acid
CID 63715213

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of 2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid (CID 82033351) is 2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for 2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for 2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid is CC(=O)Nc1sc(C)c(C)c1C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid?
The InChIKey is FJOGLHRSBZTAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-5-6(2)22-12(15-7(3)17)10(5)11(19)16-8(13(20)21)4-9(14)18/h8H,4H2,1-3H3,(H2,14,18)(H,15,17)(H,16,19)(H,20,21).
What are the key properties of 2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid?
2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid has a molecular weight of 327.36 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 82033351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).