4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid

C13H26N2O9S2 — CID 90455592

IUPAC4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid
SMILESCOCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCS(=O)(=O)O
InChIInChI=1S/C13H26N2O9S2/c1-23-8-9-24-7-6-14-12(16)4-2-10-25(18,19)15-13(17)5-3-11-26(20,21)22/h2-11H2,1H3,(H,14,16)(H,15,17)(H,20,21,22)
InChIKeyUIJKBKVOYNFLET-UHFFFAOYSA-N
MW418.49 g/mol
LogP-1.34
Rot. Bonds15

About 4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid

4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid (PubChem CID 90455592) has the molecular formula C13H26N2O9S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid
PubChem CID90455592
Molecular FormulaC13H26N2O9S2
Molecular Weight418.49 g/mol
Exact Mass418.11
IUPAC Name4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid
SMILESCOCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCS(=O)(=O)O
InChIInChI=1S/C13H26N2O9S2/c1-23-8-9-24-7-6-14-12(16)4-2-10-25(18,19)15-13(17)5-3-11-26(20,21)22/h2-11H2,1H3,(H,14,16)(H,15,17)(H,20,21,22)
InChIKeyUIJKBKVOYNFLET-UHFFFAOYSA-N
XLogP-1.34
TPSA165.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid (CID 90455592) is 4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid is COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCS(=O)(=O)O.
What is the InChIKey of 4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid?
The InChIKey is UIJKBKVOYNFLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O9S2/c1-23-8-9-24-7-6-14-12(16)4-2-10-25(18,19)15-13(17)5-3-11-26(20,21)22/h2-11H2,1H3,(H,14,16)(H,15,17)(H,20,21,22).
What are the key properties of 4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid?
4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid has a molecular weight of 418.49 g/mol, XLogP of -1.34, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutyl]sulfonylamino]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 90455592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).