potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate

C27H50KNO4 — CID 71587936

IUPACpotassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-].[K+]
InChIInChI=1S/C27H51NO4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23-24(29)22-25(28)27(31)32;/h24-25,29H,2-23H2,1H3,(H,31,32);/q;+1/p-1/t24-,25+;/m1./s1
InChIKeyQLITWHOHWLMNJA-KGQXAQPSSA-M
MW491.80 g/mol
LogP2.52
Rot. Bonds21

About potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate

potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 71587936) has the molecular formula C27H50KNO4 and a molecular weight of 491.80 g/mol. Its IUPAC name is potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepotassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID71587936
Molecular FormulaC27H50KNO4
Molecular Weight491.80 g/mol
Exact Mass491.34
IUPAC Namepotassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-].[K+]
InChIInChI=1S/C27H51NO4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23-24(29)22-25(28)27(31)32;/h24-25,29H,2-23H2,1H3,(H,31,32);/q;+1/p-1/t24-,25+;/m1./s1
InChIKeyQLITWHOHWLMNJA-KGQXAQPSSA-M
XLogP2.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.80
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate (CID 71587936) is potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-].[K+].
What is the InChIKey of potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is QLITWHOHWLMNJA-KGQXAQPSSA-M. The full InChI is InChI=1S/C27H51NO4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23-24(29)22-25(28)27(31)32;/h24-25,29H,2-23H2,1H3,(H,31,32);/q;+1/p-1/t24-,25+;/m1./s1.
What are the key properties of potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate?
potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 491.80 g/mol, XLogP of 2.52, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 71587936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).