(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid

C25H47NO4 — CID 57258190

IUPAC(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C25H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)26-21-22(27)20-23(26)25(29)30/h22-23,27H,2-21H2,1H3,(H,29,30)/t22?,23-/m0/s1
InChIKeyJREQELZFVLCKAV-WCSIJFPASA-N
MW425.65 g/mol
LogP6.07
Rot. Bonds19

About (2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid (PubChem CID 57258190) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
PubChem CID57258190
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C25H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)26-21-22(27)20-23(26)25(29)30/h22-23,27H,2-21H2,1H3,(H,29,30)/t22?,23-/m0/s1
InChIKeyJREQELZFVLCKAV-WCSIJFPASA-N
XLogP6.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111
4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
CID 74374431
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide
CID 11591557
(2S,4S)-4-hydroxy-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 64712518
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
(2S,4R)-1-[3-(ethylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844036
1-hexanoyl-4-methylpiperidine-2-carboxylic acid
CID 114421742
(2R,4R)-1-(2-ethoxyacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778390

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid (CID 57258190) is (2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid?
The InChIKey is JREQELZFVLCKAV-WCSIJFPASA-N. The full InChI is InChI=1S/C25H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)26-21-22(27)20-23(26)25(29)30/h22-23,27H,2-21H2,1H3,(H,29,30)/t22?,23-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid has a molecular weight of 425.65 g/mol, XLogP of 6.07, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57258190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).