sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate

C23H40NNaO5 — CID 23675461

IUPACsodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C23H41NO5.Na/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);/q;+1/p-1/b10-9-;/t20-;/m0./s1
InChIKeyFGFAZPVAUUEKBP-LZUSKFISSA-M
MW433.57 g/mol
LogP1.13
Rot. Bonds20

About sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate

sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate (PubChem CID 23675461) has the molecular formula C23H40NNaO5 and a molecular weight of 433.57 g/mol. Its IUPAC name is sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namesodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
PubChem CID23675461
Molecular FormulaC23H40NNaO5
Molecular Weight433.57 g/mol
Exact Mass433.28
IUPAC Namesodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C23H41NO5.Na/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);/q;+1/p-1/b10-9-;/t20-;/m0./s1
InChIKeyFGFAZPVAUUEKBP-LZUSKFISSA-M
XLogP1.13
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 51.13
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 sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate?
The IUPAC name of sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate (CID 23675461) is sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate.
What is the SMILES notation for sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate?
The canonical SMILES for sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate?
The InChIKey is FGFAZPVAUUEKBP-LZUSKFISSA-M. The full InChI is InChI=1S/C23H41NO5.Na/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);/q;+1/p-1/b10-9-;/t20-;/m0./s1.
What are the key properties of sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate?
sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate has a molecular weight of 433.57 g/mol, XLogP of 1.13, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-5-hydroxy-4-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 23675461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).