methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate

C10H14N2O2S — CID 146482790

IUPACmethyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccnc(N)c1C
InChIInChI=1S/C10H14N2O2S/c1-7-8(3-5-12-10(7)11)15-6-4-9(13)14-2/h3,5H,4,6H2,1-2H3,(H2,11,12)
InChIKeyINYWJRUKCSOEAO-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.63
Rot. Bonds4

About methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate

methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate (PubChem CID 146482790) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate
PubChem CID146482790
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccnc(N)c1C
InChIInChI=1S/C10H14N2O2S/c1-7-8(3-5-12-10(7)11)15-6-4-9(13)14-2/h3,5H,4,6H2,1-2H3,(H2,11,12)
InChIKeyINYWJRUKCSOEAO-UHFFFAOYSA-N
XLogP1.63
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate (CID 146482790) is methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate is COC(=O)CCSc1ccnc(N)c1C.
What is the InChIKey of methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate?
The InChIKey is INYWJRUKCSOEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7-8(3-5-12-10(7)11)15-6-4-9(13)14-2/h3,5H,4,6H2,1-2H3,(H2,11,12).
What are the key properties of methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate?
methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate has a molecular weight of 226.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 146482790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).