3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid

C22H39NO4 — CID 11372460

IUPAC3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid
SMILESCCCCCCCCCCCCCC(=O)C(=O)N1CCC[C@H]1CCC(=O)O
InChIInChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(24)22(27)23-18-13-14-19(23)16-17-21(25)26/h19H,2-18H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyYAQMARSZIGOOMA-IBGZPJMESA-N
MW381.56 g/mol
LogP5.11
Rot. Bonds16

About 3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid

3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid (PubChem CID 11372460) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid
PubChem CID11372460
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid
SMILESCCCCCCCCCCCCCC(=O)C(=O)N1CCC[C@H]1CCC(=O)O
InChIInChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(24)22(27)23-18-13-14-19(23)16-17-21(25)26/h19H,2-18H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyYAQMARSZIGOOMA-IBGZPJMESA-N
XLogP5.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 44269516
CID 44269516
CID 44269486
CID 44269486
CID 9968587
CID 9968587
CID 44269464
CID 44269464
CID 10193677
CID 10193677
CID 11371200
CID 11371200
CID 11395406
CID 11395406
CID 44427603
CID 44427603
CID 85908399
CID 85908399
CID 127025404
CID 127025404
CID 85078532
CID 85078532
CID 191636
CID 191636

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid (CID 11372460) is 3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid is CCCCCCCCCCCCCC(=O)C(=O)N1CCC[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid?
The InChIKey is YAQMARSZIGOOMA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(24)22(27)23-18-13-14-19(23)16-17-21(25)26/h19H,2-18H2,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of 3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid?
3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid has a molecular weight of 381.56 g/mol, XLogP of 5.11, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(2-oxopentadecanoyl)pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 11372460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).