sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate

C24H42NNaO3 — CID 141395203

IUPACsodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C24H43NO3.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3;/h8-9,11-12,21-22H,4-7,10,13-20H2,1-3H3,(H,25,26)(H,27,28);/q;+1/p-1/b9-8-,12-11-;/t22-;/m0./s1
InChIKeyVYMURFXUFIISQE-NWNBJYJBSA-M
MW415.59 g/mol
LogP2.08
Rot. Bonds18

About sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate

sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate (PubChem CID 141395203) has the molecular formula C24H42NNaO3 and a molecular weight of 415.59 g/mol. Its IUPAC name is sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate.

Molecular Properties

Compound Namesodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
PubChem CID141395203
Molecular FormulaC24H42NNaO3
Molecular Weight415.59 g/mol
Exact Mass415.31
IUPAC Namesodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C24H43NO3.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3;/h8-9,11-12,21-22H,4-7,10,13-20H2,1-3H3,(H,25,26)(H,27,28);/q;+1/p-1/b9-8-,12-11-;/t22-;/m0./s1
InChIKeyVYMURFXUFIISQE-NWNBJYJBSA-M
XLogP2.08
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate?
The IUPAC name of sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate (CID 141395203) is sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate.
What is the SMILES notation for sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate?
The canonical SMILES for sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate?
The InChIKey is VYMURFXUFIISQE-NWNBJYJBSA-M. The full InChI is InChI=1S/C24H43NO3.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3;/h8-9,11-12,21-22H,4-7,10,13-20H2,1-3H3,(H,25,26)(H,27,28);/q;+1/p-1/b9-8-,12-11-;/t22-;/m0./s1.
What are the key properties of sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate?
sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate has a molecular weight of 415.59 g/mol, XLogP of 2.08, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate is sourced from PubChem (CID 141395203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).