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

C9H14N2O2S — CID 60941886

IUPACmethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cnc(C)s1
InChIInChI=1S/C9H14N2O2S/c1-7-11-6-8(14-7)5-10-4-3-9(12)13-2/h6,10H,3-5H2,1-2H3
InChIKeyATPIBZKLFPINDB-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.10
Rot. Bonds5

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

methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate (PubChem CID 60941886) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
PubChem CID60941886
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Namemethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cnc(C)s1
InChIInChI=1S/C9H14N2O2S/c1-7-11-6-8(14-7)5-10-4-3-9(12)13-2/h6,10H,3-5H2,1-2H3
InChIKeyATPIBZKLFPINDB-UHFFFAOYSA-N
XLogP1.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate (CID 60941886) is methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate is COC(=O)CCNCc1cnc(C)s1.
What is the InChIKey of methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The InChIKey is ATPIBZKLFPINDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-7-11-6-8(14-7)5-10-4-3-9(12)13-2/h6,10H,3-5H2,1-2H3.
What are the key properties of methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate has a molecular weight of 214.29 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate is sourced from PubChem (CID 60941886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).