(2S,3R)-2-aminodocosane-1,3-diol

C22H47NO2 — CID 10247786

IUPAC(2S,3R)-2-aminodocosane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)21(23)20-24/h21-22,24-25H,2-20,23H2,1H3/t21-,22+/m0/s1
InChIKeyVPIBTXPFUHYKCE-FCHUYYIVSA-N
MW357.62 g/mol
LogP5.71
Rot. Bonds20

About (2S,3R)-2-aminodocosane-1,3-diol

(2S,3R)-2-aminodocosane-1,3-diol (PubChem CID 10247786) has the molecular formula C22H47NO2 and a molecular weight of 357.62 g/mol. Its IUPAC name is (2S,3R)-2-aminodocosane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-aminodocosane-1,3-diol
PubChem CID10247786
Molecular FormulaC22H47NO2
Molecular Weight357.62 g/mol
Exact Mass357.36
IUPAC Name(2S,3R)-2-aminodocosane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)21(23)20-24/h21-22,24-25H,2-20,23H2,1H3/t21-,22+/m0/s1
InChIKeyVPIBTXPFUHYKCE-FCHUYYIVSA-N
XLogP5.71
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
2-aminodocosane-1,3,4-triol
CID 73238284
(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
(2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid
CID 87593311
13-aminoheptacosan-12-ol
CID 118194809
(4S,5S)-4-aminotridecan-5-ol
CID 10584805
(2S,3S)-2-amino-17-methyloctadecane-1,3-diol
CID 24740674
(2S,3S)-3-aminoheptadecane-1,2-diol
CID 10085469
3-aminononane-1,4-diol
CID 87704254
(4R,5S)-4-aminodecane-1,2,5-triol
CID 101249167

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-aminodocosane-1,3-diol?
The IUPAC name of (2S,3R)-2-aminodocosane-1,3-diol (CID 10247786) is (2S,3R)-2-aminodocosane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-aminodocosane-1,3-diol?
The canonical SMILES for (2S,3R)-2-aminodocosane-1,3-diol is CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3R)-2-aminodocosane-1,3-diol?
The InChIKey is VPIBTXPFUHYKCE-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)21(23)20-24/h21-22,24-25H,2-20,23H2,1H3/t21-,22+/m0/s1.
What are the key properties of (2S,3R)-2-aminodocosane-1,3-diol?
(2S,3R)-2-aminodocosane-1,3-diol has a molecular weight of 357.62 g/mol, XLogP of 5.71, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-aminodocosane-1,3-diol is sourced from PubChem (CID 10247786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).