2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C11H16N2O4S — CID 80569886

IUPAC2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOC(=O)C(Nc1nc(C)c(C(=O)O)s1)C(C)C
InChIInChI=1S/C11H16N2O4S/c1-5(2)7(10(16)17-4)13-11-12-6(3)8(18-11)9(14)15/h5,7H,1-4H3,(H,12,13)(H,14,15)
InChIKeyKCQSQFUMIBABNB-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.76
Rot. Bonds5

About 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80569886) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80569886
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOC(=O)C(Nc1nc(C)c(C(=O)O)s1)C(C)C
InChIInChI=1S/C11H16N2O4S/c1-5(2)7(10(16)17-4)13-11-12-6(3)8(18-11)9(14)15/h5,7H,1-4H3,(H,12,13)(H,14,15)
InChIKeyKCQSQFUMIBABNB-UHFFFAOYSA-N
XLogP1.76
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106347379
methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
CID 65268355
2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9154626
2-(hexan-2-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570104
4-methyl-2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80569880
2-(1-cyclopropylpropan-2-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570132
2-(carboxyoxyamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 141096674
methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate
CID 62792031
2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82226333
4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
CID 28803672
2-[1-(furan-2-yl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570272
methyl 2-[(1-ethoxy-1-oxopropan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569883

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80569886) is 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is COC(=O)C(Nc1nc(C)c(C(=O)O)s1)C(C)C.
What is the InChIKey of 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KCQSQFUMIBABNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-5(2)7(10(16)17-4)13-11-12-6(3)8(18-11)9(14)15/h5,7H,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80569886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).