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

C18H32N3O4S+ — CID 68743065

IUPAC[(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium
SMILESCN([C@H](CC(=O)O)C[N+](C)(C)C)S(=O)(=O)NCCCCc1ccccc1
InChIInChI=1S/C18H31N3O4S/c1-20(17(14-18(22)23)15-21(2,3)4)26(24,25)19-13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,17,19H,8-9,12-15H2,1-4H3/p+1/t17-/m1/s1
InChIKeyDWCCNGRSKZTNTN-QGZVFWFLSA-O
MW386.54 g/mol
LogP1.33
Rot. Bonds12

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

[(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium (PubChem CID 68743065) has the molecular formula C18H32N3O4S+ and a molecular weight of 386.54 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium
PubChem CID68743065
Molecular FormulaC18H32N3O4S+
Molecular Weight386.54 g/mol
Exact Mass386.21
IUPAC Name[(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium
SMILESCN([C@H](CC(=O)O)C[N+](C)(C)C)S(=O)(=O)NCCCCc1ccccc1
InChIInChI=1S/C18H31N3O4S/c1-20(17(14-18(22)23)15-21(2,3)4)26(24,25)19-13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,17,19H,8-9,12-15H2,1-4H3/p+1/t17-/m1/s1
InChIKeyDWCCNGRSKZTNTN-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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Related Compounds

[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 68743637
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 25067155
[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
CID 68994195
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
CID 66910845
3-[[cyclopropyl(methyl)sulfamoyl]amino]propylbenzene
CID 75372465
N-[2-(dimethylsulfamoylamino)ethyl]-N-(3-phenylpropyl)acetamide
CID 113056474
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene
CID 56794321
N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine
CID 91087492
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
[5-hydroxypentylsulfamoyl(methyl)amino]methylbenzene
CID 107319507
3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156962951

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium (CID 68743065) is [(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium is CN([C@H](CC(=O)O)C[N+](C)(C)C)S(=O)(=O)NCCCCc1ccccc1.
What is the InChIKey of [(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium?
The InChIKey is DWCCNGRSKZTNTN-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H31N3O4S/c1-20(17(14-18(22)23)15-21(2,3)4)26(24,25)19-13-9-8-12-16-10-6-5-7-11-16/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-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium?
[(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)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-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium is sourced from PubChem (CID 68743065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).