3-(docosanoylamino)propanoic acid

C25H49NO3 — CID 45357432

IUPAC3-(docosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23-22-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)
InChIKeySQEBPWQYMZNLKH-UHFFFAOYSA-N
MW411.67 g/mol
LogP7.40
Rot. Bonds23

About 3-(docosanoylamino)propanoic acid

3-(docosanoylamino)propanoic acid (PubChem CID 45357432) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 3-(docosanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(docosanoylamino)propanoic acid
PubChem CID45357432
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Name3-(docosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23-22-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)
InChIKeySQEBPWQYMZNLKH-UHFFFAOYSA-N
XLogP7.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(tetradecanoylamino)propanoic acid
CID 3662949
3-(dodecanoylamino)propanoic acid;zinc
CID 87141829
3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid
CID 170549124
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
4-(tridecanoylamino)butanoic acid
CID 164851630
11-(dodecanoylamino)undecanoic acid
CID 4163254
3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid
CID 163200172
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
6-(butylamino)-6-oxohexanoic acid
CID 43529485
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-pentylicosanamide
CID 139961886
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556

Frequently Asked Questions

What is the IUPAC name of 3-(docosanoylamino)propanoic acid?
The IUPAC name of 3-(docosanoylamino)propanoic acid (CID 45357432) is 3-(docosanoylamino)propanoic acid.
What is the SMILES notation for 3-(docosanoylamino)propanoic acid?
The canonical SMILES for 3-(docosanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC(=O)O.
What is the InChIKey of 3-(docosanoylamino)propanoic acid?
The InChIKey is SQEBPWQYMZNLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23-22-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-(docosanoylamino)propanoic acid?
3-(docosanoylamino)propanoic acid has a molecular weight of 411.67 g/mol, XLogP of 7.40, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(docosanoylamino)propanoic acid is sourced from PubChem (CID 45357432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).