4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid

C14H27NO5S — CID 139212639

IUPAC4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid
SMILESCCCCSCC(=O)NCCOCCOCCCC(=O)O
InChIInChI=1S/C14H27NO5S/c1-2-3-11-21-12-13(16)15-6-8-20-10-9-19-7-4-5-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18)
InChIKeyJHKFQIORMKTPQX-UHFFFAOYSA-N
MW321.44 g/mol
LogP1.53
Rot. Bonds15

About 4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid

4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid (PubChem CID 139212639) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is 4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid
PubChem CID139212639
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Name4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid
SMILESCCCCSCC(=O)NCCOCCOCCCC(=O)O
InChIInChI=1S/C14H27NO5S/c1-2-3-11-21-12-13(16)15-6-8-20-10-9-19-7-4-5-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18)
InChIKeyJHKFQIORMKTPQX-UHFFFAOYSA-N
XLogP1.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid?
The IUPAC name of 4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid (CID 139212639) is 4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid.
What is the SMILES notation for 4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid?
The canonical SMILES for 4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid is CCCCSCC(=O)NCCOCCOCCCC(=O)O.
What is the InChIKey of 4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid?
The InChIKey is JHKFQIORMKTPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-2-3-11-21-12-13(16)15-6-8-20-10-9-19-7-4-5-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid?
4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid has a molecular weight of 321.44 g/mol, XLogP of 1.53, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2-butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid is sourced from PubChem (CID 139212639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).