ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate

C12H17BrN2O2S — CID 104797590

IUPACethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSCc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN2O2S/c1-2-17-12(16)11(14)5-6-18-8-10-4-3-9(13)7-15-10/h3-4,7,11H,2,5-6,8,14H2,1H3
InChIKeyAWPMGJNOETWSLH-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.36
Rot. Bonds7

About ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate

ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate (PubChem CID 104797590) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
PubChem CID104797590
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Nameethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSCc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN2O2S/c1-2-17-12(16)11(14)5-6-18-8-10-4-3-9(13)7-15-10/h3-4,7,11H,2,5-6,8,14H2,1H3
InChIKeyAWPMGJNOETWSLH-UHFFFAOYSA-N
XLogP2.36
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.36
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

ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate
CID 104797580
5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine
CID 103931443
ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate
CID 79764867
ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104800760
3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one
CID 116556867
ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035647
ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate
CID 66154993
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
CID 65317915
methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate
CID 79255349
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate
CID 103440029

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate?
The IUPAC name of ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate (CID 104797590) is ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate.
What is the SMILES notation for ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate?
The canonical SMILES for ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate is CCOC(=O)C(N)CCSCc1ccc(Br)cn1.
What is the InChIKey of ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate?
The InChIKey is AWPMGJNOETWSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-2-17-12(16)11(14)5-6-18-8-10-4-3-9(13)7-15-10/h3-4,7,11H,2,5-6,8,14H2,1H3.
What are the key properties of ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate?
ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate has a molecular weight of 333.25 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate is sourced from PubChem (CID 104797590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).