icosan-9-yl 2-aminopropanoate

C23H47NO2 — CID 18625140

IUPACicosan-9-yl 2-aminopropanoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)C(C)N
InChIInChI=1S/C23H47NO2/c1-4-6-8-10-12-13-14-16-18-20-22(26-23(25)21(3)24)19-17-15-11-9-7-5-2/h21-22H,4-20,24H2,1-3H3
InChIKeyYBKSDZUKSUCLFE-UHFFFAOYSA-N
MW369.63 g/mol
LogP6.92
Rot. Bonds19

About icosan-9-yl 2-aminopropanoate

icosan-9-yl 2-aminopropanoate (PubChem CID 18625140) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is icosan-9-yl 2-aminopropanoate.

Molecular Properties

Compound Nameicosan-9-yl 2-aminopropanoate
PubChem CID18625140
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Nameicosan-9-yl 2-aminopropanoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)C(C)N
InChIInChI=1S/C23H47NO2/c1-4-6-8-10-12-13-14-16-18-20-22(26-23(25)21(3)24)19-17-15-11-9-7-5-2/h21-22H,4-20,24H2,1-3H3
InChIKeyYBKSDZUKSUCLFE-UHFFFAOYSA-N
XLogP6.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze icosan-9-yl 2-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713
nonan-3-yl 2-methylpropanoate
CID 141408471
heptadecan-9-yl hydrogen carbonate
CID 18183422
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
ethanesulfonic acid;tetracosan-11-yl (2S,3S)-2-amino-3-methylpentanoate
CID 175817477
ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate
CID 175817785
nonadecan-5-yl 2-chloropentanoate
CID 172761780
tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278

Frequently Asked Questions

What is the IUPAC name of icosan-9-yl 2-aminopropanoate?
The IUPAC name of icosan-9-yl 2-aminopropanoate (CID 18625140) is icosan-9-yl 2-aminopropanoate.
What is the SMILES notation for icosan-9-yl 2-aminopropanoate?
The canonical SMILES for icosan-9-yl 2-aminopropanoate is CCCCCCCCCCCC(CCCCCCCC)OC(=O)C(C)N.
What is the InChIKey of icosan-9-yl 2-aminopropanoate?
The InChIKey is YBKSDZUKSUCLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2/c1-4-6-8-10-12-13-14-16-18-20-22(26-23(25)21(3)24)19-17-15-11-9-7-5-2/h21-22H,4-20,24H2,1-3H3.
What are the key properties of icosan-9-yl 2-aminopropanoate?
icosan-9-yl 2-aminopropanoate has a molecular weight of 369.63 g/mol, XLogP of 6.92, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-yl 2-aminopropanoate is sourced from PubChem (CID 18625140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).