1-hydroxyicosan-3-yl 2-aminoacetate

C22H45NO3 — CID 175395188

IUPAC1-hydroxyicosan-3-yl 2-aminoacetate
SMILESCCCCCCCCCCCCCCCCCC(CCO)OC(=O)CN
InChIInChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-19-24)26-22(25)20-23/h21,24H,2-20,23H2,1H3
InChIKeyLFGLKVYZXLVUGS-UHFFFAOYSA-N
MW371.61 g/mol
LogP5.50
Rot. Bonds20

About 1-hydroxyicosan-3-yl 2-aminoacetate

1-hydroxyicosan-3-yl 2-aminoacetate (PubChem CID 175395188) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is 1-hydroxyicosan-3-yl 2-aminoacetate.

Molecular Properties

Compound Name1-hydroxyicosan-3-yl 2-aminoacetate
PubChem CID175395188
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Name1-hydroxyicosan-3-yl 2-aminoacetate
SMILESCCCCCCCCCCCCCCCCCC(CCO)OC(=O)CN
InChIInChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-19-24)26-22(25)20-23/h21,24H,2-20,23H2,1H3
InChIKeyLFGLKVYZXLVUGS-UHFFFAOYSA-N
XLogP5.50
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-hydroxyicosan-3-yl 2-aminoacetate 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

1-aminotetradecan-2-yl 2-aminoacetate
CID 90343536
heptadecan-9-yl 3-hydroxypropanoate
CID 172555387
1-hydroxypentadecan-3-yl hydrogen carbonate
CID 118165795
tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
pentadecan-8-yl butanoate
CID 164875629
heptadecan-9-yl hexanoate
CID 163299458
heptadecan-9-yl 8-aminooctanoate
CID 129073840

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyicosan-3-yl 2-aminoacetate?
The IUPAC name of 1-hydroxyicosan-3-yl 2-aminoacetate (CID 175395188) is 1-hydroxyicosan-3-yl 2-aminoacetate.
What is the SMILES notation for 1-hydroxyicosan-3-yl 2-aminoacetate?
The canonical SMILES for 1-hydroxyicosan-3-yl 2-aminoacetate is CCCCCCCCCCCCCCCCCC(CCO)OC(=O)CN.
What is the InChIKey of 1-hydroxyicosan-3-yl 2-aminoacetate?
The InChIKey is LFGLKVYZXLVUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-19-24)26-22(25)20-23/h21,24H,2-20,23H2,1H3.
What are the key properties of 1-hydroxyicosan-3-yl 2-aminoacetate?
1-hydroxyicosan-3-yl 2-aminoacetate has a molecular weight of 371.61 g/mol, XLogP of 5.50, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyicosan-3-yl 2-aminoacetate is sourced from PubChem (CID 175395188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).