(2R)-2-(hexadecanoylamino)butanedioic acid

C20H37NO5 — CID 14585950

IUPAC(2R)-2-(hexadecanoylamino)butanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](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)/t17-/m1/s1
InChIKeyZYJZBFYRVKLOAA-QGZVFWFLSA-N
MW371.52 g/mol
LogP4.51
Rot. Bonds18

About (2R)-2-(hexadecanoylamino)butanedioic acid

(2R)-2-(hexadecanoylamino)butanedioic acid (PubChem CID 14585950) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is (2R)-2-(hexadecanoylamino)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(hexadecanoylamino)butanedioic acid
PubChem CID14585950
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC Name(2R)-2-(hexadecanoylamino)butanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](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)/t17-/m1/s1
InChIKeyZYJZBFYRVKLOAA-QGZVFWFLSA-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

potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
CID 87169965
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
3-(dodecanoylamino)-4-oxoheptanoic acid
CID 157485978
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hexadecanoylamino)butanedioic acid?
The IUPAC name of (2R)-2-(hexadecanoylamino)butanedioic acid (CID 14585950) is (2R)-2-(hexadecanoylamino)butanedioic acid.
What is the SMILES notation for (2R)-2-(hexadecanoylamino)butanedioic acid?
The canonical SMILES for (2R)-2-(hexadecanoylamino)butanedioic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(hexadecanoylamino)butanedioic acid?
The InChIKey is ZYJZBFYRVKLOAA-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of (2R)-2-(hexadecanoylamino)butanedioic acid?
(2R)-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 (2R)-2-(hexadecanoylamino)butanedioic acid is sourced from PubChem (CID 14585950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).