sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate

C22H40NNaO3 — CID 141394759

IUPACsodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CN[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C22H41NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)19-23-20(2)22(25)26;/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,25,26);/q;+1/p-1/b11-10-;/t20-;/m0./s1
InChIKeySFADUUSFZUXJGK-SIKJREPKSA-M
MW389.56 g/mol
LogP1.33
Rot. Bonds19

About sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate

sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate (PubChem CID 141394759) has the molecular formula C22H40NNaO3 and a molecular weight of 389.56 g/mol. Its IUPAC name is sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate.

Molecular Properties

Compound Namesodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate
PubChem CID141394759
Molecular FormulaC22H40NNaO3
Molecular Weight389.56 g/mol
Exact Mass389.29
IUPAC Namesodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CN[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C22H41NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)19-23-20(2)22(25)26;/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,25,26);/q;+1/p-1/b11-10-;/t20-;/m0./s1
InChIKeySFADUUSFZUXJGK-SIKJREPKSA-M
XLogP1.33
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 51.33
H-Bond Donors ≤ 51
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

(E)-triacont-15-ene-8,23-dione
CID 11849500
sodium (2S)-2-(heptadecanoylamino)propanoate
CID 141395192
disodium bis(2-(dodecylamino)propanoate)
CID 141188240
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168
(E)-triacont-15-enoate
CID 59800253
(E)-nonadec-12-en-9-one
CID 15584258
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
octadec-9-enoate;tris(propan-2-olate);titanium(4+)
CID 173481476
sodium;(Z)-octadec-9-enoate;propane-1,2-diol
CID 175149333
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
hexacosa-17,20-dien-9-one
CID 163047379

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate?
The IUPAC name of sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate (CID 141394759) is sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate.
What is the SMILES notation for sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate?
The canonical SMILES for sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate is CCCCCCCC/C=C\CCCCCCCC(=O)CN[C@@H](C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate?
The InChIKey is SFADUUSFZUXJGK-SIKJREPKSA-M. The full InChI is InChI=1S/C22H41NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)19-23-20(2)22(25)26;/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,25,26);/q;+1/p-1/b11-10-;/t20-;/m0./s1.
What are the key properties of sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate?
sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate has a molecular weight of 389.56 g/mol, XLogP of 1.33, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate is sourced from PubChem (CID 141394759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).