(2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine

C46H45NO4 — CID 11767578

IUPAC(2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine
SMILESc1ccc(CO[C@@H]([C@H](OCc2ccccc2)[C@@H]2CO2)[C@H](CNC(c2ccccc2)(c2ccccc2)c2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C46H45NO4/c1-7-19-36(20-8-1)32-48-42(31-47-46(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)44(50-33-37-21-9-2-10-22-37)45(43-35-49-43)51-34-38-23-11-3-12-24-38/h1-30,42-45,47H,31-35H2/t42-,43-,44+,45+/m0/s1
InChIKeyPDRISAONKNDDLV-XIPUPUFSSA-N
MW675.87 g/mol
LogP8.72
Rot. Bonds18

About (2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine

(2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine (PubChem CID 11767578) has the molecular formula C46H45NO4 and a molecular weight of 675.87 g/mol. Its IUPAC name is (2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine.

Molecular Properties

Compound Name(2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine
PubChem CID11767578
Molecular FormulaC46H45NO4
Molecular Weight675.87 g/mol
Exact Mass675.33
IUPAC Name(2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine
SMILESc1ccc(CO[C@@H]([C@H](OCc2ccccc2)[C@@H]2CO2)[C@H](CNC(c2ccccc2)(c2ccccc2)c2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C46H45NO4/c1-7-19-36(20-8-1)32-48-42(31-47-46(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)44(50-33-37-21-9-2-10-22-37)45(43-35-49-43)51-34-38-23-11-3-12-24-38/h1-30,42-45,47H,31-35H2/t42-,43-,44+,45+/m0/s1
InChIKeyPDRISAONKNDDLV-XIPUPUFSSA-N
XLogP8.72
TPSA52.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
[(2R,3R,4R,5S)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(tritylamino)hexyl] formate
CID 10865450
(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one
CID 102478567
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
2-(2-bromo-1-phenylmethoxyethyl)oxirane
CID 562170
N-[1-cyclohexyl-2-(oxiran-2-yl)-2-phenylmethoxyethyl]formamide
CID 57287891
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate
CID 10505291
(2S,3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(naphthalen-2-ylmethoxy)-2,3-bis(phenylmethoxy)butan-1-ol
CID 25193976
[(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate
CID 10102576

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine?
The IUPAC name of (2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine (CID 11767578) is (2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine.
What is the SMILES notation for (2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine?
The canonical SMILES for (2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine is c1ccc(CO[C@@H]([C@H](OCc2ccccc2)[C@@H]2CO2)[C@H](CNC(c2ccccc2)(c2ccccc2)c2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine?
The InChIKey is PDRISAONKNDDLV-XIPUPUFSSA-N. The full InChI is InChI=1S/C46H45NO4/c1-7-19-36(20-8-1)32-48-42(31-47-46(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)44(50-33-37-21-9-2-10-22-37)45(43-35-49-43)51-34-38-23-11-3-12-24-38/h1-30,42-45,47H,31-35H2/t42-,43-,44+,45+/m0/s1.
What are the key properties of (2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine?
(2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine has a molecular weight of 675.87 g/mol, XLogP of 8.72, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine is sourced from PubChem (CID 11767578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).