3,3-diamino-4-oxononadecanoic acid

C19H38N2O3 — CID 118609165

IUPAC3,3-diamino-4-oxononadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(N)(N)CC(=O)O
InChIInChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)19(20,21)16-18(23)24/h2-16,20-21H2,1H3,(H,23,24)
InChIKeyISWNWYOECLIALJ-UHFFFAOYSA-N
MW342.52 g/mol
LogP4.13
Rot. Bonds17

About 3,3-diamino-4-oxononadecanoic acid

3,3-diamino-4-oxononadecanoic acid (PubChem CID 118609165) has the molecular formula C19H38N2O3 and a molecular weight of 342.52 g/mol. Its IUPAC name is 3,3-diamino-4-oxononadecanoic acid.

Molecular Properties

Compound Name3,3-diamino-4-oxononadecanoic acid
PubChem CID118609165
Molecular FormulaC19H38N2O3
Molecular Weight342.52 g/mol
Exact Mass342.29
IUPAC Name3,3-diamino-4-oxononadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(N)(N)CC(=O)O
InChIInChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)19(20,21)16-18(23)24/h2-16,20-21H2,1H3,(H,23,24)
InChIKeyISWNWYOECLIALJ-UHFFFAOYSA-N
XLogP4.13
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-octanoylbutanedioic acid
CID 154684693
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
2,2-di(tetradecanoyl)butanedioic acid
CID 175497379
4-amino-4-hexadecanoyl-5-oxoicosanoic acid
CID 175586203
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
2-amino-2-methyloctadecan-3-one
CID 175961283
2-amino-2-methylpentadecan-3-one
CID 116560229
(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
3-amino-3-methylhexadecan-4-one
CID 116590430
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-4-oxononadecanoic acid?
The IUPAC name of 3,3-diamino-4-oxononadecanoic acid (CID 118609165) is 3,3-diamino-4-oxononadecanoic acid.
What is the SMILES notation for 3,3-diamino-4-oxononadecanoic acid?
The canonical SMILES for 3,3-diamino-4-oxononadecanoic acid is CCCCCCCCCCCCCCCC(=O)C(N)(N)CC(=O)O.
What is the InChIKey of 3,3-diamino-4-oxononadecanoic acid?
The InChIKey is ISWNWYOECLIALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)19(20,21)16-18(23)24/h2-16,20-21H2,1H3,(H,23,24).
What are the key properties of 3,3-diamino-4-oxononadecanoic acid?
3,3-diamino-4-oxononadecanoic acid has a molecular weight of 342.52 g/mol, XLogP of 4.13, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-4-oxononadecanoic acid is sourced from PubChem (CID 118609165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).