2-amino-2-octadecylicosanoic acid

C38H77NO2 — CID 18935913

IUPAC2-amino-2-octadecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(N)(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C38H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(39,37(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36,39H2,1-2H3,(H,40,41)
InChIKeyFOAUDCDCYRSXQB-UHFFFAOYSA-N
MW580.04 g/mol
LogP13.07
Rot. Bonds35

About 2-amino-2-octadecylicosanoic acid

2-amino-2-octadecylicosanoic acid (PubChem CID 18935913) has the molecular formula C38H77NO2 and a molecular weight of 580.04 g/mol. Its IUPAC name is 2-amino-2-octadecylicosanoic acid.

Molecular Properties

Compound Name2-amino-2-octadecylicosanoic acid
PubChem CID18935913
Molecular FormulaC38H77NO2
Molecular Weight580.04 g/mol
Exact Mass579.60
IUPAC Name2-amino-2-octadecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(N)(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C38H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(39,37(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36,39H2,1-2H3,(H,40,41)
InChIKeyFOAUDCDCYRSXQB-UHFFFAOYSA-N
XLogP13.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.04
LogP ≤ 513.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(4-aminobutyl)icosanoic acid;dihydrochloride
CID 20978392
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
2-amino-2-(phosphonomethyl)dodecanoic acid
CID 151787801
(2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid
CID 57305074
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
octadecane-1,1,1-tricarboxylic acid
CID 57231234
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
triacontane-1,1,1-tricarboxylic acid
CID 141175641
2-amino-2-[amino(ethyl)amino]tetradecanoic acid;hydrochloride
CID 87233071

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-octadecylicosanoic acid?
The IUPAC name of 2-amino-2-octadecylicosanoic acid (CID 18935913) is 2-amino-2-octadecylicosanoic acid.
What is the SMILES notation for 2-amino-2-octadecylicosanoic acid?
The canonical SMILES for 2-amino-2-octadecylicosanoic acid is CCCCCCCCCCCCCCCCCCC(N)(CCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-amino-2-octadecylicosanoic acid?
The InChIKey is FOAUDCDCYRSXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(39,37(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36,39H2,1-2H3,(H,40,41).
What are the key properties of 2-amino-2-octadecylicosanoic acid?
2-amino-2-octadecylicosanoic acid has a molecular weight of 580.04 g/mol, XLogP of 13.07, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-octadecylicosanoic acid is sourced from PubChem (CID 18935913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).