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

C10H15N3O3S — CID 106347379

IUPAC2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(C(N)=O)C(C)C)sc1C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-4(2)6(8(11)14)13-10-12-5(3)7(17-10)9(15)16/h4,6H,1-3H3,(H2,11,14)(H,12,13)(H,15,16)
InChIKeyMLANMSHGGFLMFT-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.07
Rot. Bonds5

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

2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 106347379) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID106347379
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(C(N)=O)C(C)C)sc1C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-4(2)6(8(11)14)13-10-12-5(3)7(17-10)9(15)16/h4,6H,1-3H3,(H2,11,14)(H,12,13)(H,15,16)
InChIKeyMLANMSHGGFLMFT-UHFFFAOYSA-N
XLogP1.07
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569886
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
3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanamide
CID 103894668
2-(1-cyclopropylpropan-2-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570132
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
2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569922
2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide
CID 107257888
2-[2-(dimethylamino)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569882
2-[1-(4-fluorophenyl)propan-2-ylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570034
2-(carboxyoxyamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 141096674

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 106347379) is 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(C(N)=O)C(C)C)sc1C(=O)O.
What is the InChIKey of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MLANMSHGGFLMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-4(2)6(8(11)14)13-10-12-5(3)7(17-10)9(15)16/h4,6H,1-3H3,(H2,11,14)(H,12,13)(H,15,16).
What are the key properties of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 106347379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).