2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid

C20H35N3O6S — CID 59708096

IUPAC2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid
SMILESCCCCCCCCc1ccc(CCC(O)C(O)C(N)(CSOON)C(=O)O)cn1
InChIInChI=1S/C20H35N3O6S/c1-2-3-4-5-6-7-8-16-11-9-15(13-23-16)10-12-17(24)18(25)20(21,19(26)27)14-30-29-28-22/h9,11,13,17-18,24-25H,2-8,10,12,14,21-22H2,1H3,(H,26,27)
InChIKeyWWPAWTWWSBPHPL-UHFFFAOYSA-N
MW445.58 g/mol
LogP1.89
Rot. Bonds17

About 2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid

2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid (PubChem CID 59708096) has the molecular formula C20H35N3O6S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid
PubChem CID59708096
Molecular FormulaC20H35N3O6S
Molecular Weight445.58 g/mol
Exact Mass445.22
IUPAC Name2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid
SMILESCCCCCCCCc1ccc(CCC(O)C(O)C(N)(CSOON)C(=O)O)cn1
InChIInChI=1S/C20H35N3O6S/c1-2-3-4-5-6-7-8-16-11-9-15(13-23-16)10-12-17(24)18(25)20(21,19(26)27)14-30-29-28-22/h9,11,13,17-18,24-25H,2-8,10,12,14,21-22H2,1H3,(H,26,27)
InChIKeyWWPAWTWWSBPHPL-UHFFFAOYSA-N
XLogP1.89
TPSA161.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid
CID 24900654
2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 156537760
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
CID 158949131
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 146725078
3-heptyl-6-(5-heptyl-2-pyridinyl)pyridazine
CID 22412973
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
5-heptyl-2-[2-(4-pentoxyphenyl)ethyl]pyridine
CID 54099818
2-hexyl-5-(4-pentylphenyl)pyridine
CID 86160726
5-[2-(4-ethoxyphenyl)ethyl]-2-pentylpyridine
CID 54545830
5-nonyl-2-(6-nonyl-3-pyridinyl)pyrimidine
CID 139623761
[3-amino-5-(4-octylphenyl)pentanoyl]-trihydroxyphosphanium
CID 91932974
3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine
CID 22412895

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid?
The IUPAC name of 2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid (CID 59708096) is 2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid.
What is the SMILES notation for 2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid?
The canonical SMILES for 2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid is CCCCCCCCc1ccc(CCC(O)C(O)C(N)(CSOON)C(=O)O)cn1.
What is the InChIKey of 2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid?
The InChIKey is WWPAWTWWSBPHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O6S/c1-2-3-4-5-6-7-8-16-11-9-15(13-23-16)10-12-17(24)18(25)20(21,19(26)27)14-30-29-28-22/h9,11,13,17-18,24-25H,2-8,10,12,14,21-22H2,1H3,(H,26,27).
What are the key properties of 2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid?
2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid has a molecular weight of 445.58 g/mol, XLogP of 1.89, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid is sourced from PubChem (CID 59708096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).