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

C12H18N2O4S — CID 106379532

IUPAC2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-7(2)12(3,10(16)17)4-9(15)13-5-8-6-19-11(18)14-8/h6-7H,4-5H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyOSJRWAWSFMHFFV-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.19
Rot. Bonds6

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

2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid (PubChem CID 106379532) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid
PubChem CID106379532
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-7(2)12(3,10(16)17)4-9(15)13-5-8-6-19-11(18)14-8/h6-7H,4-5H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyOSJRWAWSFMHFFV-UHFFFAOYSA-N
XLogP1.19
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide
CID 103775054
2,2,3-trimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 106382833
5-oxo-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid
CID 106379556
3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide
CID 106381454
4,4-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 106382771
(2S)-2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381235
ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate
CID 106383119
4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379748
4-(methylamino)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381342
2-methyl-4-oxo-2-propan-2-yl-4-(pyridin-2-ylmethylamino)butanoic acid
CID 43529648
2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 81170966
2-[1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 114181709

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid (CID 106379532) is 2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid?
The InChIKey is OSJRWAWSFMHFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7(2)12(3,10(16)17)4-9(15)13-5-8-6-19-11(18)14-8/h6-7H,4-5H2,1-3H3,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid?
2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 106379532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).