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

C13H18N2O4S — CID 64558465

IUPAC4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(=O)c1csc(NC(=O)CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C13H18N2O4S/c1-7(2)13(4,11(18)19)5-10(17)15-12-14-9(6-20-12)8(3)16/h6-7H,5H2,1-4H3,(H,18,19)(H,14,15,17)
InChIKeyMIBNTRGJEOFMQB-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.42
Rot. Bonds6

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

4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 64558465) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID64558465
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(=O)c1csc(NC(=O)CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C13H18N2O4S/c1-7(2)13(4,11(18)19)5-10(17)15-12-14-9(6-20-12)8(3)16/h6-7H,5H2,1-4H3,(H,18,19)(H,14,15,17)
InChIKeyMIBNTRGJEOFMQB-UHFFFAOYSA-N
XLogP2.42
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Related Compounds

N-(4-acetyl-1,3-thiazol-2-yl)-3-(tert-butylamino)propanamide
CID 64556718
2-[2-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570013
N-(4-acetyl-1,3-thiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 64557705
N-(4-acetyl-1,3-thiazol-2-yl)-3-chloro-2,2-dimethylpropanamide
CID 64557492
(2S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-amino-3,3-dimethylbutanamide
CID 64557720
N-(4-acetyl-1,3-thiazol-2-yl)-4-aminobutanamide
CID 64556533
4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid
CID 64896566
N-(4-acetyl-1,3-thiazol-2-yl)-3-[(2S)-4-methylpentan-2-yl]oxypropanamide
CID 97013466
N-(4-acetyl-1,3-thiazol-2-yl)decanamide
CID 60729978
N-(4-acetyl-1,3-thiazol-2-yl)-2-propylpentanamide
CID 115532303
2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16785815
N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 86998010

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 64558465) is 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(=O)c1csc(NC(=O)CC(C)(C(=O)O)C(C)C)n1.
What is the InChIKey of 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is MIBNTRGJEOFMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-7(2)13(4,11(18)19)5-10(17)15-12-14-9(6-20-12)8(3)16/h6-7H,5H2,1-4H3,(H,18,19)(H,14,15,17).
What are the key properties of 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 298.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 64558465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).