2-(hexanoylamino)-2-(sulfomethyl)butanoic acid

C11H21NO6S — CID 21395631

IUPAC2-(hexanoylamino)-2-(sulfomethyl)butanoic acid
SMILESCCCCCC(=O)NC(CC)(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-3-5-6-7-9(13)12-11(4-2,10(14)15)8-19(16,17)18/h3-8H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyASJOCOWPOGGXEQ-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.80
Rot. Bonds9

About 2-(hexanoylamino)-2-(sulfomethyl)butanoic acid

2-(hexanoylamino)-2-(sulfomethyl)butanoic acid (PubChem CID 21395631) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(hexanoylamino)-2-(sulfomethyl)butanoic acid.

Molecular Properties

Compound Name2-(hexanoylamino)-2-(sulfomethyl)butanoic acid
PubChem CID21395631
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name2-(hexanoylamino)-2-(sulfomethyl)butanoic acid
SMILESCCCCCC(=O)NC(CC)(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-3-5-6-7-9(13)12-11(4-2,10(14)15)8-19(16,17)18/h3-8H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyASJOCOWPOGGXEQ-UHFFFAOYSA-N
XLogP0.80
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(3-methylpentan-3-yl)hexanamide
CID 90883485
2-methyl-2-(3-octylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 88832156
2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
CID 20764777
2-methyl-2-(3-octadecylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 89264166
4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid
CID 175577734
2-ethyl-2-(hexylamino)butanoic acid
CID 79804258
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
N-[2-(ethylamino)butan-2-yl]icosanamide
CID 158301838
2-ethyl-4-methyl-2-(pentylamino)hexanoic acid
CID 114994123
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
CID 102045445

Frequently Asked Questions

What is the IUPAC name of 2-(hexanoylamino)-2-(sulfomethyl)butanoic acid?
The IUPAC name of 2-(hexanoylamino)-2-(sulfomethyl)butanoic acid (CID 21395631) is 2-(hexanoylamino)-2-(sulfomethyl)butanoic acid.
What is the SMILES notation for 2-(hexanoylamino)-2-(sulfomethyl)butanoic acid?
The canonical SMILES for 2-(hexanoylamino)-2-(sulfomethyl)butanoic acid is CCCCCC(=O)NC(CC)(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(hexanoylamino)-2-(sulfomethyl)butanoic acid?
The InChIKey is ASJOCOWPOGGXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-3-5-6-7-9(13)12-11(4-2,10(14)15)8-19(16,17)18/h3-8H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18).
What are the key properties of 2-(hexanoylamino)-2-(sulfomethyl)butanoic acid?
2-(hexanoylamino)-2-(sulfomethyl)butanoic acid has a molecular weight of 295.36 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexanoylamino)-2-(sulfomethyl)butanoic acid is sourced from PubChem (CID 21395631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).