4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid

C37H71NO5 — CID 175438764

IUPAC4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCC(CCCCCCCC)CCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C37H71NO5/c1-3-5-7-9-11-12-13-16-20-24-28-33(27-23-19-10-8-6-4-2)29-25-21-17-14-15-18-22-26-30-36(41)43-37(42)34(38)31-32-35(39)40/h33-34H,3-32,38H2,1-2H3,(H,39,40)
InChIKeyMZOJKDARVHEOJT-UHFFFAOYSA-N
MW609.98 g/mol
LogP10.83
Rot. Bonds33

About 4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid

4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid (PubChem CID 175438764) has the molecular formula C37H71NO5 and a molecular weight of 609.98 g/mol. Its IUPAC name is 4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
PubChem CID175438764
Molecular FormulaC37H71NO5
Molecular Weight609.98 g/mol
Exact Mass609.53
IUPAC Name4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCC(CCCCCCCC)CCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C37H71NO5/c1-3-5-7-9-11-12-13-16-20-24-28-33(27-23-19-10-8-6-4-2)29-25-21-17-14-15-18-22-26-30-36(41)43-37(42)34(38)31-32-35(39)40/h33-34H,3-32,38H2,1-2H3,(H,39,40)
InChIKeyMZOJKDARVHEOJT-UHFFFAOYSA-N
XLogP10.83
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.98
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol
CID 174825691
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
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 126494554
4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 89414415
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
octadecanoyl 18-octyltriacontanoate
CID 87077721
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-(12-octyltetracosanoyloxy)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid (CID 175438764) is 4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid is CCCCCCCCCCCCC(CCCCCCCC)CCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid?
The InChIKey is MZOJKDARVHEOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO5/c1-3-5-7-9-11-12-13-16-20-24-28-33(27-23-19-10-8-6-4-2)29-25-21-17-14-15-18-22-26-30-36(41)43-37(42)34(38)31-32-35(39)40/h33-34H,3-32,38H2,1-2H3,(H,39,40).
What are the key properties of 4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid?
4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid has a molecular weight of 609.98 g/mol, XLogP of 10.83, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid is sourced from PubChem (CID 175438764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).