4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid

C22H42N2O7S — CID 175577734

IUPAC4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C22H42N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24-22(21(27)28,18-19(23)25)32(29,30)31/h2-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)(H,29,30,31)
InChIKeyFISFXIHHMUCHAL-UHFFFAOYSA-N
MW478.65 g/mol
LogP3.91
Rot. Bonds21

About 4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid

4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid (PubChem CID 175577734) has the molecular formula C22H42N2O7S and a molecular weight of 478.65 g/mol. Its IUPAC name is 4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid
PubChem CID175577734
Molecular FormulaC22H42N2O7S
Molecular Weight478.65 g/mol
Exact Mass478.27
IUPAC Name4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C22H42N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24-22(21(27)28,18-19(23)25)32(29,30)31/h2-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)(H,29,30,31)
InChIKeyFISFXIHHMUCHAL-UHFFFAOYSA-N
XLogP3.91
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate
CID 172998046
2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide
CID 174421600
2-(hexanoylamino)-2-(sulfomethyl)butanoic acid
CID 21395631
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
N'-docosyldocosanediamide
CID 91257562
N-(1-hydroxy-2-methylpropan-2-yl)dodecanamide
CID 13410459
hexadecanamide;N-octadecyloctadecanamide
CID 174792473
N'-octylhexanediamide
CID 18377759
22-(docosanoylamino)docosanamide
CID 90926402
ethanol;tridecanamide
CID 174935457
tetradecanamide
CID 175692014
nonacosanamide
CID 21105912

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid?
The IUPAC name of 4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid (CID 175577734) is 4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid.
What is the SMILES notation for 4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid?
The canonical SMILES for 4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid?
The InChIKey is FISFXIHHMUCHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24-22(21(27)28,18-19(23)25)32(29,30)31/h2-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)(H,29,30,31).
What are the key properties of 4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid?
4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid has a molecular weight of 478.65 g/mol, XLogP of 3.91, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 175577734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).