benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate

C26H37NO5Si — CID 59027859

IUPACbenzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@]2(C)CO2)cc1
InChIInChI=1S/C26H37NO5Si/c1-25(2,3)33(5,6)32-21-14-12-19(13-15-21)16-22(23(28)26(4)18-31-26)27-24(29)30-17-20-10-8-7-9-11-20/h7-15,22-23,28H,16-18H2,1-6H3,(H,27,29)/t22-,23+,26-/m0/s1
InChIKeyIFMDWQKNEXODAV-ZEVJAHDQSA-N
MW471.67 g/mol
LogP5.06
Rot. Bonds9

About benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate

benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate (PubChem CID 59027859) has the molecular formula C26H37NO5Si and a molecular weight of 471.67 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate
PubChem CID59027859
Molecular FormulaC26H37NO5Si
Molecular Weight471.67 g/mol
Exact Mass471.24
IUPAC Namebenzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@]2(C)CO2)cc1
InChIInChI=1S/C26H37NO5Si/c1-25(2,3)33(5,6)32-21-14-12-19(13-15-21)16-22(23(28)26(4)18-31-26)27-24(29)30-17-20-10-8-7-9-11-20/h7-15,22-23,28H,16-18H2,1-6H3,(H,27,29)/t22-,23+,26-/m0/s1
InChIKeyIFMDWQKNEXODAV-ZEVJAHDQSA-N
XLogP5.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 102575734
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
benzyl N-[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138753088
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl 3-phenylpropanoate
CID 102575732
3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-oxo-4-phenylmethoxybutanoic acid
CID 68833938
tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropanoate
CID 102018179
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
CID 10179685
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
CID 169426279
CID 169426279
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
CID 11338426
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate (CID 59027859) is benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate is CC(C)(C)[Si](C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@]2(C)CO2)cc1.
What is the InChIKey of benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate?
The InChIKey is IFMDWQKNEXODAV-ZEVJAHDQSA-N. The full InChI is InChI=1S/C26H37NO5Si/c1-25(2,3)33(5,6)32-21-14-12-19(13-15-21)16-22(23(28)26(4)18-31-26)27-24(29)30-17-20-10-8-7-9-11-20/h7-15,22-23,28H,16-18H2,1-6H3,(H,27,29)/t22-,23+,26-/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate?
benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate has a molecular weight of 471.67 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 59027859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).