4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C13H20N2O3S — CID 61464915

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCc1nc(NC(=O)CC(C)(C(=O)O)C(C)C)sc1C
InChIInChI=1S/C13H20N2O3S/c1-7(2)13(5,11(17)18)6-10(16)15-12-14-8(3)9(4)19-12/h7H,6H2,1-5H3,(H,17,18)(H,14,15,16)
InChIKeyAOZZIIWZAWDEIS-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.84
Rot. Bonds5

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 61464915) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID61464915
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCc1nc(NC(=O)CC(C)(C(=O)O)C(C)C)sc1C
InChIInChI=1S/C13H20N2O3S/c1-7(2)13(5,11(17)18)6-10(16)15-12-14-8(3)9(4)19-12/h7H,6H2,1-5H3,(H,17,18)(H,14,15,16)
InChIKeyAOZZIIWZAWDEIS-UHFFFAOYSA-N
XLogP2.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 61464915) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is Cc1nc(NC(=O)CC(C)(C(=O)O)C(C)C)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is AOZZIIWZAWDEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-7(2)13(5,11(17)18)6-10(16)15-12-14-8(3)9(4)19-12/h7H,6H2,1-5H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 61464915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).