methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate

C10H14N2O2S — CID 62466963

IUPACmethyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccnc1N
InChIInChI=1S/C10H14N2O2S/c1-14-9(13)4-6-15-7-8-3-2-5-12-10(8)11/h2-3,5H,4,6-7H2,1H3,(H2,11,12)
InChIKeyZOBXZWANGPNRPA-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.46
Rot. Bonds5

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

methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate (PubChem CID 62466963) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
PubChem CID62466963
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccnc1N
InChIInChI=1S/C10H14N2O2S/c1-14-9(13)4-6-15-7-8-3-2-5-12-10(8)11/h2-3,5H,4,6-7H2,1H3,(H2,11,12)
InChIKeyZOBXZWANGPNRPA-UHFFFAOYSA-N
XLogP1.46
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.46
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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Related Compounds

3-(butylsulfanylmethyl)pyridin-2-amine
CID 62469458
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
S-[(2-amino-3-pyridinyl)methyl] ethanethioate
CID 71341899
methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate
CID 67618421
methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate
CID 62464482
methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
CID 43617731
methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
CID 114112310
2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 114236147
methyl 3-[(2-hydrazinyl-4-pyridinyl)methylsulfanyl]propanoate
CID 62464712
methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate
CID 63331710
methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate
CID 43617645
methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 43617626

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate (CID 62466963) is methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate is COC(=O)CCSCc1cccnc1N.
What is the InChIKey of methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate?
The InChIKey is ZOBXZWANGPNRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-14-9(13)4-6-15-7-8-3-2-5-12-10(8)11/h2-3,5H,4,6-7H2,1H3,(H2,11,12).
What are the key properties of methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate?
methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate has a molecular weight of 226.30 g/mol, XLogP of 1.46, 5 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-pyridinyl)methylsulfanyl]propanoate is sourced from PubChem (CID 62466963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).