ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate

C13H20N2O4S — CID 106383119

IUPACethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCc1csc(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C13H20N2O4S/c1-5-19-11(17)9(13(2,3)4)10(16)14-6-8-7-20-12(18)15-8/h7,9H,5-6H2,1-4H3,(H,14,16)(H,15,18)
InChIKeyCFFKVISSRZMQBJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.28
Rot. Bonds5

About ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate (PubChem CID 106383119) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate
PubChem CID106383119
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCc1csc(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C13H20N2O4S/c1-5-19-11(17)9(13(2,3)4)10(16)14-6-8-7-20-12(18)15-8/h7,9H,5-6H2,1-4H3,(H,14,16)(H,15,18)
InChIKeyCFFKVISSRZMQBJ-UHFFFAOYSA-N
XLogP1.28
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381235
N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide
CID 103775054
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 114181747
2-amino-5-methoxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide
CID 106381170
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
ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate
CID 116537892
2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid
CID 106379532
2-carbamothioyl-2-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381468
3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-phenylpentanamide
CID 122133474
3-amino-2-ethoxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106379162
N-ethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanamide
CID 106381107

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate (CID 106383119) is ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate is CCOC(=O)C(C(=O)NCc1csc(=O)[nH]1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate?
The InChIKey is CFFKVISSRZMQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-5-19-11(17)9(13(2,3)4)10(16)14-6-8-7-20-12(18)15-8/h7,9H,5-6H2,1-4H3,(H,14,16)(H,15,18).
What are the key properties of ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate has a molecular weight of 300.38 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate is sourced from PubChem (CID 106383119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).