azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate

C23H44N2O5 — CID 139968321

IUPACazanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[NH4+]
InChIInChI=1S/C23H41NO5.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);1H3/b10-9-;/t20-;/m0./s1
InChIKeyBDKOQEFGRFCWBN-LZUSKFISSA-N
MW428.61 g/mol
LogP4.50
Rot. Bonds20

About azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate

azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate (PubChem CID 139968321) has the molecular formula C23H44N2O5 and a molecular weight of 428.61 g/mol. Its IUPAC name is azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nameazanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
PubChem CID139968321
Molecular FormulaC23H44N2O5
Molecular Weight428.61 g/mol
Exact Mass428.33
IUPAC Nameazanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[NH4+]
InChIInChI=1S/C23H41NO5.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);1H3/b10-9-;/t20-;/m0./s1
InChIKeyBDKOQEFGRFCWBN-LZUSKFISSA-N
XLogP4.50
TPSA143.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.50
H-Bond Donors ≤ 53
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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Related Compounds

5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate
CID 139658985
potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate
CID 76960316
(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
CID 164519597
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407

Frequently Asked Questions

What is the IUPAC name of azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate?
The IUPAC name of azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate (CID 139968321) is azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate.
What is the SMILES notation for azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate?
The canonical SMILES for azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[NH4+].
What is the InChIKey of azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate?
The InChIKey is BDKOQEFGRFCWBN-LZUSKFISSA-N. The full InChI is InChI=1S/C23H41NO5.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);1H3/b10-9-;/t20-;/m0./s1.
What are the key properties of azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate?
azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate has a molecular weight of 428.61 g/mol, XLogP of 4.50, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 139968321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).