ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate

C13H18N2O3S — CID 54149928

IUPACethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate
SMILESCCOC(=O)C(CSC(C)=O)Cc1ccnc(N)c1
InChIInChI=1S/C13H18N2O3S/c1-3-18-13(17)11(8-19-9(2)16)6-10-4-5-15-12(14)7-10/h4-5,7,11H,3,6,8H2,1-2H3,(H2,14,15)
InChIKeyOHASBUNRVZGRML-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.67
Rot. Bonds6

About ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate

ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate (PubChem CID 54149928) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate
PubChem CID54149928
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Nameethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate
SMILESCCOC(=O)C(CSC(C)=O)Cc1ccnc(N)c1
InChIInChI=1S/C13H18N2O3S/c1-3-18-13(17)11(8-19-9(2)16)6-10-4-5-15-12(14)7-10/h4-5,7,11H,3,6,8H2,1-2H3,(H2,14,15)
InChIKeyOHASBUNRVZGRML-UHFFFAOYSA-N
XLogP1.67
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(acetylsulfanylmethyl)-3-(6-amino-3-pyridinyl)propanoate
CID 54229209
ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate
CID 86760119
ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 86760123
ethyl (2R)-2-amino-3-(2-methoxy-4-pyridinyl)propanoate
CID 124559660
(2-amino-4-pyridinyl)methyl propanoate
CID 166101515
3-(2-amino-4-pyridinyl)-1,1-dimethoxypropan-2-one
CID 79492824
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
2-(2-amino-4-pyridinyl)-1-(1-ethoxycycloheptyl)ethanol
CID 116756060
4-(2-amino-3-ethoxy-3-ethylpentyl)pyridin-2-amine
CID 116759749
3-amino-1-(2-amino-4-pyridinyl)hexan-2-one
CID 116554635
4-(2-amino-4-ethoxybutyl)pyridin-2-amine
CID 106815067
4-(3-ethoxy-2-hydrazinylpropyl)pyridin-2-amine
CID 105235296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate?
The IUPAC name of ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate (CID 54149928) is ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate.
What is the SMILES notation for ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate?
The canonical SMILES for ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate is CCOC(=O)C(CSC(C)=O)Cc1ccnc(N)c1.
What is the InChIKey of ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate?
The InChIKey is OHASBUNRVZGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-18-13(17)11(8-19-9(2)16)6-10-4-5-15-12(14)7-10/h4-5,7,11H,3,6,8H2,1-2H3,(H2,14,15).
What are the key properties of ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate?
ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate has a molecular weight of 282.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate is sourced from PubChem (CID 54149928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).