ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate

C11H22N4O2S — CID 116504431

IUPACethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate
SMILESCCOC(=O)C(CCSCC)NCCCN=[N+]=[N-]
InChIInChI=1S/C11H22N4O2S/c1-3-17-11(16)10(6-9-18-4-2)13-7-5-8-14-15-12/h10,13H,3-9H2,1-2H3
InChIKeyDWKSOCNZRRESSN-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.35
Rot. Bonds11

About ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate

ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate (PubChem CID 116504431) has the molecular formula C11H22N4O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate
PubChem CID116504431
Molecular FormulaC11H22N4O2S
Molecular Weight274.39 g/mol
Exact Mass274.15
IUPAC Nameethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate
SMILESCCOC(=O)C(CCSCC)NCCCN=[N+]=[N-]
InChIInChI=1S/C11H22N4O2S/c1-3-17-11(16)10(6-9-18-4-2)13-7-5-8-14-15-12/h10,13H,3-9H2,1-2H3
InChIKeyDWKSOCNZRRESSN-UHFFFAOYSA-N
XLogP2.35
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
CID 151544436
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
2-(3-azidopropylamino)-4-methylsulfanylbutanamide
CID 66165986
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 2-(ethylamino)-4-propylsulfanylbutanoate
CID 63035701
ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate
CID 63035698
ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate
CID 66190326
2-(3-azidopropylamino)-3-hydroxypropanoic acid
CID 104711302
ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate
CID 103572230
ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate
CID 66190132
ethyl 3-pentylsulfanyl-2-(propylamino)propanoate
CID 107755402
2-(2-azidoethylamino)pentanoic acid
CID 66191397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate?
The IUPAC name of ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate (CID 116504431) is ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate?
The canonical SMILES for ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate is CCOC(=O)C(CCSCC)NCCCN=[N+]=[N-].
What is the InChIKey of ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate?
The InChIKey is DWKSOCNZRRESSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S/c1-3-17-11(16)10(6-9-18-4-2)13-7-5-8-14-15-12/h10,13H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate?
ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate has a molecular weight of 274.39 g/mol, XLogP of 2.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate is sourced from PubChem (CID 116504431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).