3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid

C22H45NO3S3 — CID 153373372

IUPAC3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)CCC(C)(C)OCCSCCSCCCCCCCCS
InChIInChI=1S/C22H45NO3S3/c1-4-23(13-11-21(24)25)14-12-22(2,3)26-15-18-29-20-19-28-17-10-8-6-5-7-9-16-27/h27H,4-20H2,1-3H3,(H,24,25)
InChIKeyWIKFXMRHHSRQBK-UHFFFAOYSA-N
MW467.81 g/mol
LogP5.71
Rot. Bonds22

About 3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid

3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid (PubChem CID 153373372) has the molecular formula C22H45NO3S3 and a molecular weight of 467.81 g/mol. Its IUPAC name is 3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid
PubChem CID153373372
Molecular FormulaC22H45NO3S3
Molecular Weight467.81 g/mol
Exact Mass467.26
IUPAC Name3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)CCC(C)(C)OCCSCCSCCCCCCCCS
InChIInChI=1S/C22H45NO3S3/c1-4-23(13-11-21(24)25)14-12-22(2,3)26-15-18-29-20-19-28-17-10-8-6-5-7-9-16-27/h27H,4-20H2,1-3H3,(H,24,25)
InChIKeyWIKFXMRHHSRQBK-UHFFFAOYSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.81
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid (CID 153373372) is 3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid is CCN(CCC(=O)O)CCC(C)(C)OCCSCCSCCCCCCCCS.
What is the InChIKey of 3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid?
The InChIKey is WIKFXMRHHSRQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO3S3/c1-4-23(13-11-21(24)25)14-12-22(2,3)26-15-18-29-20-19-28-17-10-8-6-5-7-9-16-27/h27H,4-20H2,1-3H3,(H,24,25).
What are the key properties of 3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid?
3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid has a molecular weight of 467.81 g/mol, XLogP of 5.71, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid is sourced from PubChem (CID 153373372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).