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

C20H35N3O6S — CID 24900654

IUPAC2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid
SMILESCCCCCCCCc1ccc(CCC(O)C(O)C(N)(CS(N)(=O)=O)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(22,28)29/h9,11,13,17-18,24-25H,2-8,10,12,14,21H2,1H3,(H,26,27)(H2,22,28,29)
InChIKeyBIKVMFXVZVNBHD-UHFFFAOYSA-N
MW445.58 g/mol
LogP0.71
Rot. Bonds15

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

2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid (PubChem CID 24900654) has the molecular formula C20H35N3O6S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid
PubChem CID24900654
Molecular FormulaC20H35N3O6S
Molecular Weight445.58 g/mol
Exact Mass445.22
IUPAC Name2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid
SMILESCCCCCCCCc1ccc(CCC(O)C(O)C(N)(CS(N)(=O)=O)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(22,28)29/h9,11,13,17-18,24-25H,2-8,10,12,14,21H2,1H3,(H,26,27)(H2,22,28,29)
InChIKeyBIKVMFXVZVNBHD-UHFFFAOYSA-N
XLogP0.71
TPSA176.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid
CID 59708096
2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 156537760
3-heptyl-6-(5-heptyl-2-pyridinyl)pyridazine
CID 22412973
(2S)-4-[6-(3-aminopropyl)-3-pyridinyl]butan-2-amine
CID 11816593
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
2-hexyl-5-(4-pentylphenyl)pyridine
CID 86160726
[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
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
CID 158949131
(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 70668692
(2S,3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 45483299
5-nonyl-2-(6-nonyl-3-pyridinyl)pyrimidine
CID 139623761
5-heptyl-2-[2-(4-pentoxyphenyl)ethyl]pyridine
CID 54099818

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid?
The IUPAC name of 2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid (CID 24900654) is 2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid.
What is the SMILES notation for 2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid?
The canonical SMILES for 2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid is CCCCCCCCc1ccc(CCC(O)C(O)C(N)(CS(N)(=O)=O)C(=O)O)cn1.
What is the InChIKey of 2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid?
The InChIKey is BIKVMFXVZVNBHD-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(22,28)29/h9,11,13,17-18,24-25H,2-8,10,12,14,21H2,1H3,(H,26,27)(H2,22,28,29).
What are the key properties of 2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid?
2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid has a molecular weight of 445.58 g/mol, XLogP of 0.71, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid is sourced from PubChem (CID 24900654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).