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

C10H15N3O3S — CID 79402261

IUPAC5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CC(C)(C)N)c1C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-5-7(9(15)16)8(17-13-5)12-6(14)4-10(2,3)11/h4,11H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyVDWGGPCPMUZJNR-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.22
Rot. Bonds4

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

5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402261) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402261
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CC(C)(C)N)c1C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-5-7(9(15)16)8(17-13-5)12-6(14)4-10(2,3)11/h4,11H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyVDWGGPCPMUZJNR-UHFFFAOYSA-N
XLogP1.22
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402258
3-methyl-5-[[2-(propan-2-ylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79402493
3-methyl-5-[(2-propan-2-yloxyacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 112602057
5-[[2-(cyclopropylamino)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401944
3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid
CID 114873656
5-[3-(aminomethyl)pentanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 81080329
5-[(4-amino-3-methoxybutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 103156202
5-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402566
5-[[2-(azetidin-3-yl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402488
3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
CID 60870139
5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 104678413
3-methyl-5-(3-piperidin-4-ylpropanoylamino)-1,2-thiazole-4-carboxylic acid
CID 79402732

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402261) is 5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CC(C)(C)N)c1C(=O)O.
What is the InChIKey of 5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is VDWGGPCPMUZJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-5-7(9(15)16)8(17-13-5)12-6(14)4-10(2,3)11/h4,11H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).