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

C22H38N3NaO5 — CID 155559373

IUPACsodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate
SMILESCNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=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
InChIKeyPMJSDBFKWXGIEK-TZJQGTTOSA-M
MW447.55 g/mol
LogP-1.66
Rot. Bonds17

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 Namesodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate
PubChem CID155559373
Molecular FormulaC22H38N3NaO5
Molecular Weight447.55 g/mol
Exact Mass447.27
IUPAC Namesodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate
SMILESCNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=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
InChIKeyPMJSDBFKWXGIEK-TZJQGTTOSA-M
XLogP-1.66
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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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).