(2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid

C27H51NO4 — CID 71587937

IUPAC(2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C27H51NO4/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)/t24-,25+/m1/s1
InChIKeyWXQBLCNQDRNOHN-RPBOFIJWSA-N
MW453.71 g/mol
LogP6.85
Rot. Bonds21

About (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 71587937) has the molecular formula C27H51NO4 and a molecular weight of 453.71 g/mol. Its IUPAC name is (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID71587937
Molecular FormulaC27H51NO4
Molecular Weight453.71 g/mol
Exact Mass453.38
IUPAC Name(2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C27H51NO4/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)/t24-,25+/m1/s1
InChIKeyWXQBLCNQDRNOHN-RPBOFIJWSA-N
XLogP6.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 56.85
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

Oxaceprol
CID 65784
Lauroyl Proline
CID 10108670
Dipalmitoyl hydroxyproline
CID 170556
Palmitoyl Proline
CID 15384561
(2R,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 667435
Cetylhydroxyproline palmitamide
CID 71587803
Potassium Behenoyl Hydroxyproline
CID 71587936
(2S,4R)-methyl 1-acetyl-4-hydroxypyrrolidine-2-carboxylate
CID 14104451
1-Acetyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 538341
(2S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 2729005
Stearoyl proline
CID 15221000
(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 735936

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 71587937) is (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is WXQBLCNQDRNOHN-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H51NO4/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)/t24-,25+/m1/s1.
What are the key properties of (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 453.71 g/mol, XLogP of 6.85, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71587937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).