3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate

C17H34N2O6S — CID 123269102

IUPAC3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=O)O
InChIInChI=1S/C17H34N2O6S/c1-16(2,13-17(3,4)15(21)22)14(20)18-9-7-10-19(5,6)11-8-12-26(23,24)25/h7-13H2,1-6H3,(H2-,18,20,21,22,23,24,25)
InChIKeyVRODAKLYHZCZRV-UHFFFAOYSA-N
MW394.53 g/mol
LogP1.03
Rot. Bonds12

About 3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate

3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 123269102) has the molecular formula C17H34N2O6S and a molecular weight of 394.53 g/mol. Its IUPAC name is 3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID123269102
Molecular FormulaC17H34N2O6S
Molecular Weight394.53 g/mol
Exact Mass394.21
IUPAC Name3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=O)O
InChIInChI=1S/C17H34N2O6S/c1-16(2,13-17(3,4)15(21)22)14(20)18-9-7-10-19(5,6)11-8-12-26(23,24)25/h7-13H2,1-6H3,(H2-,18,20,21,22,23,24,25)
InChIKeyVRODAKLYHZCZRV-UHFFFAOYSA-N
XLogP1.03
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium
CID 91040759
3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 177425322
carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium
CID 145481720
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane
CID 158150082
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate
CID 156769630
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664
3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate
CID 123819619

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate (CID 123269102) is 3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate is CC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=O)O.
What is the InChIKey of 3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is VRODAKLYHZCZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O6S/c1-16(2,13-17(3,4)15(21)22)14(20)18-9-7-10-19(5,6)11-8-12-26(23,24)25/h7-13H2,1-6H3,(H2-,18,20,21,22,23,24,25).
What are the key properties of 3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 394.53 g/mol, XLogP of 1.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 123269102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).