(2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol

C24H44N2O10 — CID 162060619

IUPAC(2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol
SMILESNCCCCc1ccc(OCCN(C[C@H](O)[C@H](O)CO)C[C@H](O)[C@H](O)CO)cc1.OC[C@@H](O)[C@@H]1CO1
InChIInChI=1S/C20H36N2O7.C4H8O3/c21-8-2-1-3-15-4-6-16(7-5-15)29-10-9-22(11-17(25)19(27)13-23)12-18(26)20(28)14-24;5-1-3(6)4-2-7-4/h4-7,17-20,23-28H,1-3,8-14,21H2;3-6H,1-2H2/t17-,18-,19+,20+;3-,4+/m01/s1
InChIKeyYZUCYPJHKKYTRN-PPMIYNQASA-N
MW520.62 g/mol
LogP-3.18
Rot. Bonds18

About (2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol

(2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol (PubChem CID 162060619) has the molecular formula C24H44N2O10 and a molecular weight of 520.62 g/mol. Its IUPAC name is (2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol
PubChem CID162060619
Molecular FormulaC24H44N2O10
Molecular Weight520.62 g/mol
Exact Mass520.30
IUPAC Name(2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol
SMILESNCCCCc1ccc(OCCN(C[C@H](O)[C@H](O)CO)C[C@H](O)[C@H](O)CO)cc1.OC[C@@H](O)[C@@H]1CO1
InChIInChI=1S/C20H36N2O7.C4H8O3/c21-8-2-1-3-15-4-6-16(7-5-15)29-10-9-22(11-17(25)19(27)13-23)12-18(26)20(28)14-24;5-1-3(6)4-2-7-4/h4-7,17-20,23-28H,1-3,8-14,21H2;3-6H,1-2H2/t17-,18-,19+,20+;3-,4+/m01/s1
InChIKeyYZUCYPJHKKYTRN-PPMIYNQASA-N
XLogP-3.18
TPSA212.86 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 5-3.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol?
The IUPAC name of (2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol (CID 162060619) is (2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol.
What is the SMILES notation for (2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol?
The canonical SMILES for (2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol is NCCCCc1ccc(OCCN(C[C@H](O)[C@H](O)CO)C[C@H](O)[C@H](O)CO)cc1.OC[C@@H](O)[C@@H]1CO1.
What is the InChIKey of (2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol?
The InChIKey is YZUCYPJHKKYTRN-PPMIYNQASA-N. The full InChI is InChI=1S/C20H36N2O7.C4H8O3/c21-8-2-1-3-15-4-6-16(7-5-15)29-10-9-22(11-17(25)19(27)13-23)12-18(26)20(28)14-24;5-1-3(6)4-2-7-4/h4-7,17-20,23-28H,1-3,8-14,21H2;3-6H,1-2H2/t17-,18-,19+,20+;3-,4+/m01/s1.
What are the key properties of (2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol?
(2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol has a molecular weight of 520.62 g/mol, XLogP of -3.18, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol is sourced from PubChem (CID 162060619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).