sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate

C21H38N3NaO4 — CID 46830056

IUPACsodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate
SMILESCCNC(=O)NCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C21H39N3O4.Na/c1-2-22-21(28)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(25)24-18-20(26)27;/h7,9H,2-6,8,10-18H2,1H3,(H,24,25)(H,26,27)(H2,22,23,28);/q;+1/p-1/b9-7-;
InChIKeySPVYKPUTXHPANM-VILQZVERSA-M
MW419.54 g/mol
LogP-0.59
Rot. Bonds18

About sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate

sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate (PubChem CID 46830056) has the molecular formula C21H38N3NaO4 and a molecular weight of 419.54 g/mol. Its IUPAC name is sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate
PubChem CID46830056
Molecular FormulaC21H38N3NaO4
Molecular Weight419.54 g/mol
Exact Mass419.28
IUPAC Namesodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate
SMILESCCNC(=O)NCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C21H39N3O4.Na/c1-2-22-21(28)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(25)24-18-20(26)27;/h7,9H,2-6,8,10-18H2,1H3,(H,24,25)(H,26,27)(H2,22,23,28);/q;+1/p-1/b9-7-;
InChIKeySPVYKPUTXHPANM-VILQZVERSA-M
XLogP-0.59
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid
CID 90973435
disodium bis(2-(octadecanoylamino)acetate)
CID 141447181
sodium 2-(decanoylamino)acetate
CID 23716190
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N,N'-bis[(E)-undec-7-enyl]hexanediamide
CID 101279980

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate?
The IUPAC name of sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate (CID 46830056) is sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate.
What is the SMILES notation for sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate?
The canonical SMILES for sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate is CCNC(=O)NCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate?
The InChIKey is SPVYKPUTXHPANM-VILQZVERSA-M. The full InChI is InChI=1S/C21H39N3O4.Na/c1-2-22-21(28)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(25)24-18-20(26)27;/h7,9H,2-6,8,10-18H2,1H3,(H,24,25)(H,26,27)(H2,22,23,28);/q;+1/p-1/b9-7-;.
What are the key properties of sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate?
sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate has a molecular weight of 419.54 g/mol, XLogP of -0.59, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate is sourced from PubChem (CID 46830056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).