octadecyl (2R)-2,6-diaminohexanoate

C24H50N2O2 — CID 98551343

IUPACoctadecyl (2R)-2,6-diaminohexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](N)CCCCN
InChIInChI=1S/C24H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-24(27)23(26)20-17-18-21-25/h23H,2-22,25-26H2,1H3/t23-/m1/s1
InChIKeyQTPSKWKTARMYJI-HSZRJFAPSA-N
MW398.68 g/mol
LogP6.25
Rot. Bonds22

About octadecyl (2R)-2,6-diaminohexanoate

octadecyl (2R)-2,6-diaminohexanoate (PubChem CID 98551343) has the molecular formula C24H50N2O2 and a molecular weight of 398.68 g/mol. Its IUPAC name is octadecyl (2R)-2,6-diaminohexanoate.

Molecular Properties

Compound Nameoctadecyl (2R)-2,6-diaminohexanoate
PubChem CID98551343
Molecular FormulaC24H50N2O2
Molecular Weight398.68 g/mol
Exact Mass398.39
IUPAC Nameoctadecyl (2R)-2,6-diaminohexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](N)CCCCN
InChIInChI=1S/C24H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-24(27)23(26)20-17-18-21-25/h23H,2-22,25-26H2,1H3/t23-/m1/s1
InChIKeyQTPSKWKTARMYJI-HSZRJFAPSA-N
XLogP6.25
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octadecyl (2R)-2,6-diaminohexanoate 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

nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
dodecyl 2-aminododecanoate
CID 175586127
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
hexadecyl (2S)-2-aminohexanoate
CID 10808138
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
6-aminohexyl 2-hexyloctanoate
CID 176644793
4-aminobutyl 2-hexyldecanoate
CID 171487520
ethyl (2R)-2,6-diaminohexanoate
CID 7018921

Frequently Asked Questions

What is the IUPAC name of octadecyl (2R)-2,6-diaminohexanoate?
The IUPAC name of octadecyl (2R)-2,6-diaminohexanoate (CID 98551343) is octadecyl (2R)-2,6-diaminohexanoate.
What is the SMILES notation for octadecyl (2R)-2,6-diaminohexanoate?
The canonical SMILES for octadecyl (2R)-2,6-diaminohexanoate is CCCCCCCCCCCCCCCCCCOC(=O)[C@H](N)CCCCN.
What is the InChIKey of octadecyl (2R)-2,6-diaminohexanoate?
The InChIKey is QTPSKWKTARMYJI-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-24(27)23(26)20-17-18-21-25/h23H,2-22,25-26H2,1H3/t23-/m1/s1.
What are the key properties of octadecyl (2R)-2,6-diaminohexanoate?
octadecyl (2R)-2,6-diaminohexanoate has a molecular weight of 398.68 g/mol, XLogP of 6.25, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2R)-2,6-diaminohexanoate is sourced from PubChem (CID 98551343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).