2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid

C23H47NO4S2 — CID 20764777

IUPAC2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCSCCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C23H47NO4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-22(25)24-23(2,3)21-30(26,27)28/h4-21H2,1-3H3,(H,24,25)(H,26,27,28)
InChIKeyVGGWUBQZZFOTEJ-UHFFFAOYSA-N
MW465.77 g/mol
LogP6.37
Rot. Bonds21

About 2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid

2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid (PubChem CID 20764777) has the molecular formula C23H47NO4S2 and a molecular weight of 465.77 g/mol. Its IUPAC name is 2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
PubChem CID20764777
Molecular FormulaC23H47NO4S2
Molecular Weight465.77 g/mol
Exact Mass465.29
IUPAC Name2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCSCCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C23H47NO4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-22(25)24-23(2,3)21-30(26,27)28/h4-21H2,1-3H3,(H,24,25)(H,26,27,28)
InChIKeyVGGWUBQZZFOTEJ-UHFFFAOYSA-N
XLogP6.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.77
LogP ≤ 56.37
H-Bond Donors ≤ 52
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

2-methyl-2-(3-octylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 88832156
2-methyl-2-(3-octadecylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 89264166
2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid
CID 20802114
N-(1-amino-2-methylpropan-2-yl)-3-butylsulfanylpropanamide
CID 119525174
2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid
CID 89264161
2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
CID 147723036
2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 134415224
trimethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]azanium
CID 3097426
azane;2-methyl-2-(pentylamino)propane-1-sulfonic acid
CID 173312698
CID 59990211
CID 59990211
2-(hexanoylamino)-2-(sulfomethyl)butanoic acid
CID 21395631
sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid
CID 173281045

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid (CID 20764777) is 2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid is CCCCCCCCCCCCCCCCSCCC(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid?
The InChIKey is VGGWUBQZZFOTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-22(25)24-23(2,3)21-30(26,27)28/h4-21H2,1-3H3,(H,24,25)(H,26,27,28).
What are the key properties of 2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid?
2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid has a molecular weight of 465.77 g/mol, XLogP of 6.37, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 20764777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).