3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid

C14H30N2O4S — CID 156761918

IUPAC3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid
SMILESCCCOCCOCCNCCNCCSCCC(=O)O
InChIInChI=1S/C14H30N2O4S/c1-2-8-19-10-11-20-9-6-15-4-5-16-7-13-21-12-3-14(17)18/h15-16H,2-13H2,1H3,(H,17,18)
InChIKeySKCVVYCWBMMHRQ-UHFFFAOYSA-N
MW322.47 g/mol
LogP0.82
Rot. Bonds17

About 3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid

3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid (PubChem CID 156761918) has the molecular formula C14H30N2O4S and a molecular weight of 322.47 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid
PubChem CID156761918
Molecular FormulaC14H30N2O4S
Molecular Weight322.47 g/mol
Exact Mass322.19
IUPAC Name3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid
SMILESCCCOCCOCCNCCNCCSCCC(=O)O
InChIInChI=1S/C14H30N2O4S/c1-2-8-19-10-11-20-9-6-15-4-5-16-7-13-21-12-3-14(17)18/h15-16H,2-13H2,1H3,(H,17,18)
InChIKeySKCVVYCWBMMHRQ-UHFFFAOYSA-N
XLogP0.82
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]ethanamine
CID 130284119
5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]pentanoic acid
CID 175739046
3-[2-[2-[4-(ethylamino)butylamino]ethoxy]ethoxy]propanoic acid
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CID 142462167
3-[2-[2-[2-[2-[3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
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2,2-dimethyl-3-[2-[2-[2-[2-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 166167995
5-(2-propoxyethylamino)pentanamide
CID 106237519
5-(2-docosoxyethylamino)pentanoic acid
CID 155437408
acetic acid;2-[2-[2-[2-(carboxymethylamino)ethoxy]ethoxy]ethylamino]acetic acid
CID 53400535
2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 123981606
4-(2-ethoxyethylamino)butanoic acid
CID 43457194
3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
CID 115731585

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid (CID 156761918) is 3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid is CCCOCCOCCNCCNCCSCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid?
The InChIKey is SKCVVYCWBMMHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O4S/c1-2-8-19-10-11-20-9-6-15-4-5-16-7-13-21-12-3-14(17)18/h15-16H,2-13H2,1H3,(H,17,18).
What are the key properties of 3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid?
3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid has a molecular weight of 322.47 g/mol, XLogP of 0.82, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2-propoxyethoxy)ethylamino]ethylamino]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 156761918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).