2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid

C20H38N2O10S — CID 158834568

IUPAC2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid
SMILESCNC(CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(C)=O)CS(=O)(=O)O
InChIInChI=1S/C20H38N2O10S/c1-17(23)14-31-12-11-30-9-7-22-20(25)15-32-13-10-29-8-3-4-19(24)6-5-18(21-2)16-33(26,27)28/h18,21H,3-16H2,1-2H3,(H,22,25)(H,26,27,28)
InChIKeyAKDAXSHSWJHDLZ-UHFFFAOYSA-N
MW498.60 g/mol
LogP-0.64
Rot. Bonds23

About 2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid

2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid (PubChem CID 158834568) has the molecular formula C20H38N2O10S and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid.

Molecular Properties

Compound Name2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid
PubChem CID158834568
Molecular FormulaC20H38N2O10S
Molecular Weight498.60 g/mol
Exact Mass498.22
IUPAC Name2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid
SMILESCNC(CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(C)=O)CS(=O)(=O)O
InChIInChI=1S/C20H38N2O10S/c1-17(23)14-31-12-11-30-9-7-22-20(25)15-32-13-10-29-8-3-4-19(24)6-5-18(21-2)16-33(26,27)28/h18,21H,3-16H2,1-2H3,(H,22,25)(H,26,27,28)
InChIKeyAKDAXSHSWJHDLZ-UHFFFAOYSA-N
XLogP-0.64
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Related Compounds

2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid
CID 159575665
2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid
CID 158031522
2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide
CID 58214492
N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 157081898
2-[2-(2-oxopropoxy)ethoxy]-N-[2-(2-oxopropoxy)ethyl]acetamide
CID 169276802
2-[2-[2-(methylamino)ethoxy]ethoxy]-N-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide
CID 59533808
N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide
CID 158842162
6-oxo-N-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethyl]octanamide
CID 58143549
N-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethyl]-2-[2-(4-methylpentoxy)ethoxy]acetamide
CID 167615688
(2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid
CID 160531177
19-[2-[2-[2-[(5R)-5-carboxy-3,8-dioxononoxy]ethoxy]ethoxy]ethoxy]-16-oxononadecanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]henicosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]henicosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid
CID 159060722
5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid
CID 159013278

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid?
The IUPAC name of 2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid (CID 158834568) is 2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid.
What is the SMILES notation for 2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid?
The canonical SMILES for 2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid is CNC(CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(C)=O)CS(=O)(=O)O.
What is the InChIKey of 2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid?
The InChIKey is AKDAXSHSWJHDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O10S/c1-17(23)14-31-12-11-30-9-7-22-20(25)15-32-13-10-29-8-3-4-19(24)6-5-18(21-2)16-33(26,27)28/h18,21H,3-16H2,1-2H3,(H,22,25)(H,26,27,28).
What are the key properties of 2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid?
2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid has a molecular weight of 498.60 g/mol, XLogP of -0.64, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid is sourced from PubChem (CID 158834568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).