3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid

C11H16N2O3S — CID 114873656

IUPAC3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCC(C)CC(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-4-6(2)5-8(14)12-10-9(11(15)16)7(3)13-17-10/h6H,4-5H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyRYJWGLJEEIQANE-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.52
Rot. Bonds5

About 3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 114873656) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID114873656
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCC(C)CC(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-4-6(2)5-8(14)12-10-9(11(15)16)7(3)13-17-10/h6H,4-5H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyRYJWGLJEEIQANE-UHFFFAOYSA-N
XLogP2.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(aminomethyl)pentanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 81080329
3-methyl-5-[[2-(propan-2-ylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79402493
4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid
CID 114873583
3-methyl-5-[(2-propan-2-yloxyacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 112602057
5-[(4-amino-3-methoxybutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 103156202
5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402258
3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxamide
CID 54757315
5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402261
5-[[2-(cyclopropylamino)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401944
5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 80545102
5-[[2-(azetidin-3-yl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402488
5-[(3,5-dibromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107971278

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid (CID 114873656) is 3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid is CCC(C)CC(=O)Nc1snc(C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is RYJWGLJEEIQANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-4-6(2)5-8(14)12-10-9(11(15)16)7(3)13-17-10/h6H,4-5H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 114873656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).