2-(hexadecanoylamino)butanedioic acid

C20H37NO5 — CID 5090345

IUPAC2-(hexadecanoylamino)butanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17(20(25)26)16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyZYJZBFYRVKLOAA-UHFFFAOYSA-N
MW371.52 g/mol
LogP4.51
Rot. Bonds18

About 2-(hexadecanoylamino)butanedioic acid

2-(hexadecanoylamino)butanedioic acid (PubChem CID 5090345) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is 2-(hexadecanoylamino)butanedioic acid.

Molecular Properties

Compound Name2-(hexadecanoylamino)butanedioic acid
PubChem CID5090345
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC Name2-(hexadecanoylamino)butanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17(20(25)26)16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyZYJZBFYRVKLOAA-UHFFFAOYSA-N
XLogP4.51
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Palmitoylglycine
CID 151008
N-Stearoyl glycine
CID 95070
Palmitoyl Alanine
CID 14961184
Disodium N-Lauroyl Aspartate
CID 14626387
Sodium Lauroyl Aspartate
CID 71587154
Zinc Lauroyl Aspartate
CID 71587853
N-docosanoylglycine
CID 21445006
2-((1-Oxohexadecyl)amino)hexadecanoic acid
CID 15673743
2-Amino-6-(4-dodecanamidobutanamido)heptanedioic Acid
CID 51350165
(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid
CID 127025411
Tetracosanoylglycine
CID 53481665
Tricosanoylglycine
CID 45357456

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecanoylamino)butanedioic acid?
The IUPAC name of 2-(hexadecanoylamino)butanedioic acid (CID 5090345) is 2-(hexadecanoylamino)butanedioic acid.
What is the SMILES notation for 2-(hexadecanoylamino)butanedioic acid?
The canonical SMILES for 2-(hexadecanoylamino)butanedioic acid is CCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(hexadecanoylamino)butanedioic acid?
The InChIKey is ZYJZBFYRVKLOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17(20(25)26)16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-(hexadecanoylamino)butanedioic acid?
2-(hexadecanoylamino)butanedioic acid has a molecular weight of 371.52 g/mol, XLogP of 4.51, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)butanedioic acid is sourced from PubChem (CID 5090345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).