zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate)

C42H76N2O10Zn — CID 11855235

IUPACzinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate)
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OC)C(=O)[O-].CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OC)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C21H39NO5.Zn/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)22-18(21(25)26)17-20(24)27-2;/h2*18H,3-17H2,1-2H3,(H,22,23)(H,25,26);/q;;+2/p-2/t2*18-;/m00./s1
InChIKeyMJDAIDVFSNFYHA-IJBYHFJWSA-L
MW834.46 g/mol
LogP6.53
Rot. Bonds36

About zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate)

zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate) (PubChem CID 11855235) has the molecular formula C42H76N2O10Zn and a molecular weight of 834.46 g/mol. Its IUPAC name is zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate).

Molecular Properties

Compound Namezinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate)
PubChem CID11855235
Molecular FormulaC42H76N2O10Zn
Molecular Weight834.46 g/mol
Exact Mass832.48
IUPAC Namezinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate)
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OC)C(=O)[O-].CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OC)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C21H39NO5.Zn/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)22-18(21(25)26)17-20(24)27-2;/h2*18H,3-17H2,1-2H3,(H,22,23)(H,25,26);/q;;+2/p-2/t2*18-;/m00./s1
InChIKeyMJDAIDVFSNFYHA-IJBYHFJWSA-L
XLogP6.53
TPSA191.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.46
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Disodium N-Lauroyl Aspartate
CID 14626387
Sodium Lauroyl Aspartate
CID 71587154
Zinc Lauroyl Aspartate
CID 71587853
Diethyl palmitoyl aspartate
CID 57508456
N-Palmitoyl aspartic acid
CID 120909
Bacillamidin A
CID 139590717
Bacillamidin B
CID 139590718
N-Lauroyl-l-aspartic acid
CID 11370477
2-(tetradecanoylamino)butanedioic Acid
CID 2831884
n-Dodecanoylaspartic acid
CID 539904
N-hexadecanoylaspartic acid
CID 5090345
N-Octadecanoyl-L-aspartic acid
CID 15546269

Frequently Asked Questions

What is the IUPAC name of zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate)?
The IUPAC name of zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate) (CID 11855235) is zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate).
What is the SMILES notation for zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate)?
The canonical SMILES for zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate) is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OC)C(=O)[O-].CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OC)C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate)?
The InChIKey is MJDAIDVFSNFYHA-IJBYHFJWSA-L. The full InChI is InChI=1S/2C21H39NO5.Zn/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)22-18(21(25)26)17-20(24)27-2;/h2*18H,3-17H2,1-2H3,(H,22,23)(H,25,26);/q;;+2/p-2/t2*18-;/m00./s1.
What are the key properties of zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate)?
zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate) has a molecular weight of 834.46 g/mol, XLogP of 6.53, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((2S)-2-(hexadecanoylamino)-4-methoxy-4-oxobutanoate) is sourced from PubChem (CID 11855235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).