4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol

C29H58N2O8 — CID 89414415

IUPAC4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C23H43NO5.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-23(28)20(24)18-19-21(25)26;8-4-1-7(2-5-9)3-6-10/h20H,2-19,24H2,1H3,(H,25,26);8-10H,1-6H2
InChIKeyPAFTZIHJABALBI-UHFFFAOYSA-N
MW562.79 g/mol
LogP3.78
Rot. Bonds26

About 4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol

4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 89414415) has the molecular formula C29H58N2O8 and a molecular weight of 562.79 g/mol. Its IUPAC name is 4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID89414415
Molecular FormulaC29H58N2O8
Molecular Weight562.79 g/mol
Exact Mass562.42
IUPAC Name4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C23H43NO5.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-23(28)20(24)18-19-21(25)26;8-4-1-7(2-5-9)3-6-10/h20H,2-19,24H2,1H3,(H,25,26);8-10H,1-6H2
InChIKeyPAFTZIHJABALBI-UHFFFAOYSA-N
XLogP3.78
TPSA170.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.79
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol
CID 174825691
4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
CID 175438764
4-amino-5-oxo-5-pentoxypentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 146306787
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 126494554
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol (CID 89414415) is 4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol is CCCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is PAFTZIHJABALBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO5.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-23(28)20(24)18-19-21(25)26;8-4-1-7(2-5-9)3-6-10/h20H,2-19,24H2,1H3,(H,25,26);8-10H,1-6H2.
What are the key properties of 4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 562.79 g/mol, XLogP of 3.78, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 89414415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).