[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium

C26H40N3O4S+ — CID 91508621

IUPAC[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
SMILESCCCCCc1ccc(CCc2ccc(NS(=O)(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C26H39N3O4S/c1-5-6-7-8-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)27-34(32,33)28-25(19-26(30)31)20-29(2,3)4/h9-12,15-18,25,27-28H,5-8,13-14,19-20H2,1-4H3/p+1/t25-/m0/s1
InChIKeyXPULNNQUNVSELV-VWLOTQADSA-O
MW490.69 g/mol
LogP4.00
Rot. Bonds15

About [(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium

[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium (PubChem CID 91508621) has the molecular formula C26H40N3O4S+ and a molecular weight of 490.69 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
PubChem CID91508621
Molecular FormulaC26H40N3O4S+
Molecular Weight490.69 g/mol
Exact Mass490.27
IUPAC Name[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
SMILESCCCCCc1ccc(CCc2ccc(NS(=O)(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C26H39N3O4S/c1-5-6-7-8-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)27-34(32,33)28-25(19-26(30)31)20-29(2,3)4/h9-12,15-18,25,27-28H,5-8,13-14,19-20H2,1-4H3/p+1/t25-/m0/s1
InChIKeyXPULNNQUNVSELV-VWLOTQADSA-O
XLogP4.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 54.00
H-Bond Donors ≤ 53
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

3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742784
(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 59294398
(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium
CID 145473442
[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 68743637
3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742176
(3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid
CID 89472685
trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium
CID 68744071
[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 69173184
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 25067155
[(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium
CID 11728587

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium?
The IUPAC name of [(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium (CID 91508621) is [(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium is CCCCCc1ccc(CCc2ccc(NS(=O)(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C)cc2)cc1.
What is the InChIKey of [(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium?
The InChIKey is XPULNNQUNVSELV-VWLOTQADSA-O. The full InChI is InChI=1S/C26H39N3O4S/c1-5-6-7-8-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)27-34(32,33)28-25(19-26(30)31)20-29(2,3)4/h9-12,15-18,25,27-28H,5-8,13-14,19-20H2,1-4H3/p+1/t25-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium?
[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium has a molecular weight of 490.69 g/mol, XLogP of 4.00, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium is sourced from PubChem (CID 91508621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).