[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium

C18H32N3O4S+ — CID 25067155

IUPAC[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
SMILESCN(CCCCc1ccccc1)S(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H31N3O4S/c1-20(13-9-8-12-16-10-6-5-7-11-16)26(24,25)19-17(14-18(22)23)15-21(2,3)4/h5-7,10-11,17,19H,8-9,12-15H2,1-4H3/p+1/t17-/m1/s1
InChIKeyIVALJPAXICRUCX-QGZVFWFLSA-O
MW386.54 g/mol
LogP1.33
Rot. Bonds12

About [(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium

[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium (PubChem CID 25067155) has the molecular formula C18H32N3O4S+ and a molecular weight of 386.54 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
PubChem CID25067155
Molecular FormulaC18H32N3O4S+
Molecular Weight386.54 g/mol
Exact Mass386.21
IUPAC Name[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
SMILESCN(CCCCc1ccccc1)S(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H31N3O4S/c1-20(13-9-8-12-16-10-6-5-7-11-16)26(24,25)19-17(14-18(22)23)15-21(2,3)4/h5-7,10-11,17,19H,8-9,12-15H2,1-4H3/p+1/t17-/m1/s1
InChIKeyIVALJPAXICRUCX-QGZVFWFLSA-O
XLogP1.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium (CID 25067155) is [(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium is CN(CCCCc1ccccc1)S(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium?
The InChIKey is IVALJPAXICRUCX-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H31N3O4S/c1-20(13-9-8-12-16-10-6-5-7-11-16)26(24,25)19-17(14-18(22)23)15-21(2,3)4/h5-7,10-11,17,19H,8-9,12-15H2,1-4H3/p+1/t17-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium?
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium has a molecular weight of 386.54 g/mol, XLogP of 1.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium is sourced from PubChem (CID 25067155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).