Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate

C₂₂H₃₈N₃NaO₅ — CID 155559373

About Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate

Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate (PubChem CID 155559373) has the molecular formula C₂₂H₃₈N₃NaO₅ and a molecular weight of 447.55 g/mol. Its IUPAC name is sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate
• PubChem CID: 155559373
• Molecular Formula: C₂₂H₃₈N₃NaO₅
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.27
• IUPAC Name: sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate
• SMILES: CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)[O-].[Na+]
• InChI: InChI=1S/C22H39N3O5.Na/c1-18(22(29)30)25-19(26)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24-21(28)20(27)23-2;/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)(H,29,30);/q;+1/p-1/b9-7-;/t18-;/m0./s1
• InChIKey: PMJSDBFKWXGIEK-TZJQGTTOSA-M
• XLogP: -1.66
• TPSA: 127.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate?

The IUPAC name of Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate (CID 155559373) is sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate.

What is the SMILES notation for Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate?

The canonical SMILES for Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate is CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)[O-].[Na+].

What is the InChIKey of Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate?

The InChIKey is PMJSDBFKWXGIEK-TZJQGTTOSA-M. The full InChI is InChI=1S/C22H39N3O5.Na/c1-18(22(29)30)25-19(26)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24-21(28)20(27)23-2;/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)(H,29,30);/q;+1/p-1/b9-7-;/t18-;/m0./s1.

What are the key properties of Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate?

Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate has a molecular weight of 447.55 g/mol, XLogP of -1.66, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate is sourced from PubChem (CID 155559373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155559373 — identifiers, structure, computed properties (public domain)

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