(3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol

C21H45NO4 — CID 10499723

IUPAC(3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol
SMILESCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(N)(CO)CO
InChIInChI=1S/C21H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(25)20(26)21(22,17-23)18-24/h19-20,23-26H,2-18,22H2,1H3/t19-,20+/m1/s1
InChIKeyAOKKUBMRWLEADV-UXHICEINSA-N
MW375.59 g/mol
LogP3.26
Rot. Bonds19

About (3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol

(3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol (PubChem CID 10499723) has the molecular formula C21H45NO4 and a molecular weight of 375.59 g/mol. Its IUPAC name is (3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol.

Molecular Properties

Compound Name(3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol
PubChem CID10499723
Molecular FormulaC21H45NO4
Molecular Weight375.59 g/mol
Exact Mass375.33
IUPAC Name(3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol
SMILESCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(N)(CO)CO
InChIInChI=1S/C21H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(25)20(26)21(22,17-23)18-24/h19-20,23-26H,2-18,22H2,1H3/t19-,20+/m1/s1
InChIKeyAOKKUBMRWLEADV-UXHICEINSA-N
XLogP3.26
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.59
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol?
The IUPAC name of (3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol (CID 10499723) is (3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol.
What is the SMILES notation for (3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol?
The canonical SMILES for (3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol is CCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(N)(CO)CO.
What is the InChIKey of (3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol?
The InChIKey is AOKKUBMRWLEADV-UXHICEINSA-N. The full InChI is InChI=1S/C21H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(25)20(26)21(22,17-23)18-24/h19-20,23-26H,2-18,22H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol?
(3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol has a molecular weight of 375.59 g/mol, XLogP of 3.26, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-amino-2-(hydroxymethyl)icosane-1,3,4-triol is sourced from PubChem (CID 10499723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).