2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid

C36H72N2O7 — CID 90697534

IUPAC2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(CC(O)CN(CCCCC(N)C(=O)OCC)CC(O)CO)C(=O)O
InChIInChI=1S/C36H72N2O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31(35(42)43)27-32(40)28-38(29-33(41)30-39)26-23-22-25-34(37)36(44)45-4-2/h31-34,39-41H,3-30,37H2,1-2H3,(H,42,43)
InChIKeyAVJXSHZXGQYTAS-UHFFFAOYSA-N
MW644.98 g/mol
LogP6.59
Rot. Bonds34

About 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid

2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid (PubChem CID 90697534) has the molecular formula C36H72N2O7 and a molecular weight of 644.98 g/mol. Its IUPAC name is 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid.

Molecular Properties

Compound Name2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid
PubChem CID90697534
Molecular FormulaC36H72N2O7
Molecular Weight644.98 g/mol
Exact Mass644.53
IUPAC Name2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(CC(O)CN(CCCCC(N)C(=O)OCC)CC(O)CO)C(=O)O
InChIInChI=1S/C36H72N2O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31(35(42)43)27-32(40)28-38(29-33(41)30-39)26-23-22-25-34(37)36(44)45-4-2/h31-34,39-41H,3-30,37H2,1-2H3,(H,42,43)
InChIKeyAVJXSHZXGQYTAS-UHFFFAOYSA-N
XLogP6.59
TPSA153.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 56.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid with MolForge

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Related Compounds

2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate
CID 173097881
(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
CID 91864838
tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate
CID 91801950
2-hexadecylicosanoic acid;propane-1,2,3-triol
CID 175484850
2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid
CID 157476858
2-(2,3-dihydroxypropyl)decanoic acid;2,3-dihydroxypropyl octanoate
CID 175690689
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
ethyl 2-(2,3-dihydroxypropyl)hexanoate
CID 67260046
[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate
CID 59440031
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid?
The IUPAC name of 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid (CID 90697534) is 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid.
What is the SMILES notation for 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid?
The canonical SMILES for 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid is CCCCCCCCCCCCCCCCCCCCC(CC(O)CN(CCCCC(N)C(=O)OCC)CC(O)CO)C(=O)O.
What is the InChIKey of 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid?
The InChIKey is AVJXSHZXGQYTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N2O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31(35(42)43)27-32(40)28-38(29-33(41)30-39)26-23-22-25-34(37)36(44)45-4-2/h31-34,39-41H,3-30,37H2,1-2H3,(H,42,43).
What are the key properties of 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid?
2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid has a molecular weight of 644.98 g/mol, XLogP of 6.59, 34 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid is sourced from PubChem (CID 90697534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).