ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate

C11H15BrN2O2S — CID 104797580

IUPACethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1ccc(Br)cn1
InChIInChI=1S/C11H15BrN2O2S/c1-2-16-11(15)10(13)7-17-6-9-4-3-8(12)5-14-9/h3-5,10H,2,6-7,13H2,1H3
InChIKeyOODUHURRUJKEQN-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.97
Rot. Bonds6

About ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate

ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate (PubChem CID 104797580) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate
PubChem CID104797580
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Nameethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1ccc(Br)cn1
InChIInChI=1S/C11H15BrN2O2S/c1-2-16-11(15)10(13)7-17-6-9-4-3-8(12)5-14-9/h3-5,10H,2,6-7,13H2,1H3
InChIKeyOODUHURRUJKEQN-UHFFFAOYSA-N
XLogP1.97
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
CID 104797590
ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104800760
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one
CID 116556867
2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 104814227
5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine
CID 103931443
(5-bromo-2-pyridinyl)methyl acetate
CID 66893537
2-[(5-bromo-2-pyridinyl)methyl]-2-methylpentanoic acid
CID 104800667
ethyl 2-(5-bromopyridine-2-carbonyl)-3-oxobutanoate
CID 155009705
2-[(5-bromo-2-pyridinyl)methylsulfanyl]benzoic acid
CID 104795999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate (CID 104797580) is ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate is CCOC(=O)C(N)CSCc1ccc(Br)cn1.
What is the InChIKey of ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate?
The InChIKey is OODUHURRUJKEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-2-16-11(15)10(13)7-17-6-9-4-3-8(12)5-14-9/h3-5,10H,2,6-7,13H2,1H3.
What are the key properties of ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate?
ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate has a molecular weight of 319.22 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate is sourced from PubChem (CID 104797580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).