2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid

C25H49N2O4+ — CID 71450823

IUPAC2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC[C@@H]1C[N+](C)(C)C[C@@H](CC(=O)O)O1
InChIInChI=1S/C25H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-19-23-21-27(2,3)20-22(31-23)18-25(29)30/h22-23H,4-21H2,1-3H3,(H-,26,28,29,30)/p+1/t22-,23-/m1/s1
InChIKeyUTNAVGQVJRZGPJ-DHIUTWEWSA-O
MW441.68 g/mol
LogP4.90
Rot. Bonds18

About 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid

2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid (PubChem CID 71450823) has the molecular formula C25H49N2O4+ and a molecular weight of 441.68 g/mol. Its IUPAC name is 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid
PubChem CID71450823
Molecular FormulaC25H49N2O4+
Molecular Weight441.68 g/mol
Exact Mass441.37
IUPAC Name2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC[C@@H]1C[N+](C)(C)C[C@@H](CC(=O)O)O1
InChIInChI=1S/C25H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-19-23-21-27(2,3)20-22(31-23)18-25(29)30/h22-23H,4-21H2,1-3H3,(H-,26,28,29,30)/p+1/t22-,23-/m1/s1
InChIKeyUTNAVGQVJRZGPJ-DHIUTWEWSA-O
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.68
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2-methoxy-1,3-dioxolan-4-yl)methyl]undecanamide
CID 146656254
3-(docosanoylamino)propanoic acid
CID 45357432
3-(tetradecanoylamino)propanoic acid
CID 3662949
N-[2-[2-(hexanoylamino)ethylamino]ethyl]hexanamide
CID 101386033
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-[(4-chlorocyclohexyl)methyl]octanamide
CID 106133761
4-(tridecanoylamino)butanoic acid
CID 164851630
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
3-(dodecanoylamino)propanoic acid;zinc
CID 87141829
11-(dodecanoylamino)undecanoic acid
CID 4163254
N-[2-(ethylamino)ethyl]dodecanamide
CID 65426365
N-[[(2R,4S)-4-methoxyoxolan-2-yl]methyl]nonanamide
CID 90969761

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid?
The IUPAC name of 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid (CID 71450823) is 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid is CCCCCCCCCCCCCCCC(=O)NC[C@@H]1C[N+](C)(C)C[C@@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid?
The InChIKey is UTNAVGQVJRZGPJ-DHIUTWEWSA-O. The full InChI is InChI=1S/C25H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-19-23-21-27(2,3)20-22(31-23)18-25(29)30/h22-23H,4-21H2,1-3H3,(H-,26,28,29,30)/p+1/t22-,23-/m1/s1.
What are the key properties of 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid?
2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid has a molecular weight of 441.68 g/mol, XLogP of 4.90, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-6-[(hexadecanoylamino)methyl]-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid is sourced from PubChem (CID 71450823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).