(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile

C25H36N2O4Si — CID 23650289

IUPAC(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile
SMILESCOc1ccc(N[C@H]([C@H](CO)OCc2ccccc2)[C@@H](C#N)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H36N2O4Si/c1-25(2,3)32(5,6)31-22(16-26)24(27-20-12-14-21(29-4)15-13-20)23(17-28)30-18-19-10-8-7-9-11-19/h7-15,22-24,27-28H,17-18H2,1-6H3/t22-,23+,24+/m1/s1
InChIKeyLWVXAAXWVZHPKW-SGNDLWITSA-N
MW456.66 g/mol
LogP4.97
Rot. Bonds11

About (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile

(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile (PubChem CID 23650289) has the molecular formula C25H36N2O4Si and a molecular weight of 456.66 g/mol. Its IUPAC name is (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile.

Molecular Properties

Compound Name(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile
PubChem CID23650289
Molecular FormulaC25H36N2O4Si
Molecular Weight456.66 g/mol
Exact Mass456.24
IUPAC Name(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile
SMILESCOc1ccc(N[C@H]([C@H](CO)OCc2ccccc2)[C@@H](C#N)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H36N2O4Si/c1-25(2,3)32(5,6)31-22(16-26)24(27-20-12-14-21(29-4)15-13-20)23(17-28)30-18-19-10-8-7-9-11-19/h7-15,22-24,27-28H,17-18H2,1-6H3/t22-,23+,24+/m1/s1
InChIKeyLWVXAAXWVZHPKW-SGNDLWITSA-N
XLogP4.97
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-(4-methoxyanilino)pentan-1-ol
CID 23652376
(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile
CID 102094659
(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol
CID 10699403
(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol
CID 15606034
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol
CID 132530227
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetonitrile
CID 11033169
(3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one
CID 11125575
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate
CID 15531382
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
CID 15814219
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779
(2S,4S,5S,6R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-7-phenylmethoxyundecan-1-ol
CID 71696774

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile?
The IUPAC name of (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile (CID 23650289) is (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile.
What is the SMILES notation for (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile?
The canonical SMILES for (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile is COc1ccc(N[C@H]([C@H](CO)OCc2ccccc2)[C@@H](C#N)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile?
The InChIKey is LWVXAAXWVZHPKW-SGNDLWITSA-N. The full InChI is InChI=1S/C25H36N2O4Si/c1-25(2,3)32(5,6)31-22(16-26)24(27-20-12-14-21(29-4)15-13-20)23(17-28)30-18-19-10-8-7-9-11-19/h7-15,22-24,27-28H,17-18H2,1-6H3/t22-,23+,24+/m1/s1.
What are the key properties of (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile?
(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile has a molecular weight of 456.66 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile is sourced from PubChem (CID 23650289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).