3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid

C18H37NO5S3 — CID 153373378

IUPAC3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid
SMILESCC(C)(CCNCCC(=O)O)OCCSCCSCCOCCOCCS
InChIInChI=1S/C18H37NO5S3/c1-18(2,4-6-19-5-3-17(20)21)24-11-14-27-16-15-26-13-10-23-8-7-22-9-12-25/h19,25H,3-16H2,1-2H3,(H,20,21)
InChIKeyMDXFNLZZNIKVLT-UHFFFAOYSA-N
MW443.70 g/mol
LogP2.67
Rot. Bonds21

About 3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid

3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid (PubChem CID 153373378) has the molecular formula C18H37NO5S3 and a molecular weight of 443.70 g/mol. Its IUPAC name is 3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid
PubChem CID153373378
Molecular FormulaC18H37NO5S3
Molecular Weight443.70 g/mol
Exact Mass443.18
IUPAC Name3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid
SMILESCC(C)(CCNCCC(=O)O)OCCSCCSCCOCCOCCS
InChIInChI=1S/C18H37NO5S3/c1-18(2,4-6-19-5-3-17(20)21)24-11-14-27-16-15-26-13-10-23-8-7-22-9-12-25/h19,25H,3-16H2,1-2H3,(H,20,21)
InChIKeyMDXFNLZZNIKVLT-UHFFFAOYSA-N
XLogP2.67
TPSA77.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.70
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid?
The IUPAC name of 3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid (CID 153373378) is 3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid is CC(C)(CCNCCC(=O)O)OCCSCCSCCOCCOCCS.
What is the InChIKey of 3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid?
The InChIKey is MDXFNLZZNIKVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO5S3/c1-18(2,4-6-19-5-3-17(20)21)24-11-14-27-16-15-26-13-10-23-8-7-22-9-12-25/h19,25H,3-16H2,1-2H3,(H,20,21).
What are the key properties of 3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid?
3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid has a molecular weight of 443.70 g/mol, XLogP of 2.67, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid is sourced from PubChem (CID 153373378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).