3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid

C8H14N4O4S — CID 155175161

IUPAC3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid
SMILES[N-]=[N+]=NCCNC(=O)OCCSCCC(=O)O
InChIInChI=1S/C8H14N4O4S/c9-12-11-3-2-10-8(15)16-4-6-17-5-1-7(13)14/h1-6H2,(H,10,15)(H,13,14)
InChIKeyOHIQBZBRVMOEPN-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.23
Rot. Bonds9

About 3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid

3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid (PubChem CID 155175161) has the molecular formula C8H14N4O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid
PubChem CID155175161
Molecular FormulaC8H14N4O4S
Molecular Weight262.29 g/mol
Exact Mass262.07
IUPAC Name3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid
SMILES[N-]=[N+]=NCCNC(=O)OCCSCCC(=O)O
InChIInChI=1S/C8H14N4O4S/c9-12-11-3-2-10-8(15)16-4-6-17-5-1-7(13)14/h1-6H2,(H,10,15)(H,13,14)
InChIKeyOHIQBZBRVMOEPN-UHFFFAOYSA-N
XLogP1.23
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
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

(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid
CID 131740374
2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid
CID 90390462
2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
CID 176588653
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078450
3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59103378
2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate
CID 167653306
5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 154016852
2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxymethylideneamino)ethylsulfanyl]ethylcarbamoyloxy]ethylsulfanyl]ethoxy N-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)ethylsulfanyl]ethyl]methanimidate
CID 58670562
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
2-(2-hydroxyethylsulfanyl)ethyl N-pentadecylcarbamate
CID 15724510
(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid
CID 141454494

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid (CID 155175161) is 3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid is [N-]=[N+]=NCCNC(=O)OCCSCCC(=O)O.
What is the InChIKey of 3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid?
The InChIKey is OHIQBZBRVMOEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4S/c9-12-11-3-2-10-8(15)16-4-6-17-5-1-7(13)14/h1-6H2,(H,10,15)(H,13,14).
What are the key properties of 3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid?
3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid has a molecular weight of 262.29 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 155175161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).