potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate

C16H26KNO5 — CID 71587686

IUPACpotassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate
SMILESC=CCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]
InChIInChI=1S/C16H27NO5.K/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20;/h2,13H,1,3-12H2,(H,17,18)(H,19,20)(H,21,22);/q;+1/p-1/t13-;/m0./s1
InChIKeyRJLXQRRDQRGFJR-ZOWNYOTGSA-M
MW351.48 g/mol
LogP-1.60
Rot. Bonds14

About potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate

potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate (PubChem CID 71587686) has the molecular formula C16H26KNO5 and a molecular weight of 351.48 g/mol. Its IUPAC name is potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate.

Molecular Properties

Compound Namepotassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate
PubChem CID71587686
Molecular FormulaC16H26KNO5
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Namepotassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate
SMILESC=CCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+]
InChIInChI=1S/C16H27NO5.K/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20;/h2,13H,1,3-12H2,(H,17,18)(H,19,20)(H,21,22);/q;+1/p-1/t13-;/m0./s1
InChIKeyRJLXQRRDQRGFJR-ZOWNYOTGSA-M
XLogP-1.60
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate?
The IUPAC name of potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate (CID 71587686) is potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate.
What is the SMILES notation for potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate?
The canonical SMILES for potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate is C=CCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate?
The InChIKey is RJLXQRRDQRGFJR-ZOWNYOTGSA-M. The full InChI is InChI=1S/C16H27NO5.K/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20;/h2,13H,1,3-12H2,(H,17,18)(H,19,20)(H,21,22);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate?
potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate has a molecular weight of 351.48 g/mol, XLogP of -1.60, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-5-hydroxy-5-oxo-2-(undec-10-enoylamino)pentanoate is sourced from PubChem (CID 71587686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).