4-amino-4-hexadecanoyl-5-oxoicosanoic acid

C36H69NO4 — CID 175586203

IUPAC4-amino-4-hexadecanoyl-5-oxoicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(N)(CCC(=O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)36(37,32-31-35(40)41)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32,37H2,1-2H3,(H,40,41)
InChIKeyWZYPKMANMOLOGV-UHFFFAOYSA-N
MW579.95 g/mol
LogP10.65
Rot. Bonds33

About 4-amino-4-hexadecanoyl-5-oxoicosanoic acid

4-amino-4-hexadecanoyl-5-oxoicosanoic acid (PubChem CID 175586203) has the molecular formula C36H69NO4 and a molecular weight of 579.95 g/mol. Its IUPAC name is 4-amino-4-hexadecanoyl-5-oxoicosanoic acid.

Molecular Properties

Compound Name4-amino-4-hexadecanoyl-5-oxoicosanoic acid
PubChem CID175586203
Molecular FormulaC36H69NO4
Molecular Weight579.95 g/mol
Exact Mass579.52
IUPAC Name4-amino-4-hexadecanoyl-5-oxoicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(N)(CCC(=O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)36(37,32-31-35(40)41)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32,37H2,1-2H3,(H,40,41)
InChIKeyWZYPKMANMOLOGV-UHFFFAOYSA-N
XLogP10.65
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.95
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid
CID 123622175
2-amino-2-octanoylbutanedioic acid
CID 154684693
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
4,4-diaminododecanoic acid
CID 175505088
3,3-diamino-4-oxononadecanoic acid
CID 118609165
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;dodecanoic acid;hydride
CID 172998116
calcium;hydride;nonacosanoic acid
CID 173321722

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-hexadecanoyl-5-oxoicosanoic acid?
The IUPAC name of 4-amino-4-hexadecanoyl-5-oxoicosanoic acid (CID 175586203) is 4-amino-4-hexadecanoyl-5-oxoicosanoic acid.
What is the SMILES notation for 4-amino-4-hexadecanoyl-5-oxoicosanoic acid?
The canonical SMILES for 4-amino-4-hexadecanoyl-5-oxoicosanoic acid is CCCCCCCCCCCCCCCC(=O)C(N)(CCC(=O)O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 4-amino-4-hexadecanoyl-5-oxoicosanoic acid?
The InChIKey is WZYPKMANMOLOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)36(37,32-31-35(40)41)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32,37H2,1-2H3,(H,40,41).
What are the key properties of 4-amino-4-hexadecanoyl-5-oxoicosanoic acid?
4-amino-4-hexadecanoyl-5-oxoicosanoic acid has a molecular weight of 579.95 g/mol, XLogP of 10.65, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-hexadecanoyl-5-oxoicosanoic acid is sourced from PubChem (CID 175586203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).