methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate

C11H18N2O2S — CID 75501533

IUPACmethyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(C)CNCc1scnc1C
InChIInChI=1S/C11H18N2O2S/c1-8-9(16-7-13-8)5-12-6-11(2,3)10(14)15-4/h7,12H,5-6H2,1-4H3
InChIKeyXSJUQVLPKRASIP-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.74
Rot. Bonds5

About methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate

methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate (PubChem CID 75501533) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate
PubChem CID75501533
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Namemethyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(C)CNCc1scnc1C
InChIInChI=1S/C11H18N2O2S/c1-8-9(16-7-13-8)5-12-6-11(2,3)10(14)15-4/h7,12H,5-6H2,1-4H3
InChIKeyXSJUQVLPKRASIP-UHFFFAOYSA-N
XLogP1.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate (CID 75501533) is methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate is COC(=O)C(C)(C)CNCc1scnc1C.
What is the InChIKey of methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The InChIKey is XSJUQVLPKRASIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8-9(16-7-13-8)5-12-6-11(2,3)10(14)15-4/h7,12H,5-6H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate has a molecular weight of 242.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]propanoate is sourced from PubChem (CID 75501533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).