tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate

C27H51NO6Si2 — CID 102196365

IUPACtert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate
SMILESCOc1c(O[Si](C)(C)C(C)(C)C)cc(C[C@@H](CO)NC(=O)OC(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H51NO6Si2/c1-25(2,3)32-24(30)28-20(18-29)15-19-16-21(33-35(11,12)26(4,5)6)23(31-10)22(17-19)34-36(13,14)27(7,8)9/h16-17,20,29H,15,18H2,1-14H3,(H,28,30)/t20-/m0/s1
InChIKeyHVRGUVLQQXJAOD-FQEVSTJZSA-N
MW541.88 g/mol
LogP6.89
Rot. Bonds9

About tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 102196365) has the molecular formula C27H51NO6Si2 and a molecular weight of 541.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate
PubChem CID102196365
Molecular FormulaC27H51NO6Si2
Molecular Weight541.88 g/mol
Exact Mass541.33
IUPAC Nametert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate
SMILESCOc1c(O[Si](C)(C)C(C)(C)C)cc(C[C@@H](CO)NC(=O)OC(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H51NO6Si2/c1-25(2,3)32-24(30)28-20(18-29)15-19-16-21(33-35(11,12)26(4,5)6)23(31-10)22(17-19)34-36(13,14)27(7,8)9/h16-17,20,29H,15,18H2,1-14H3,(H,28,30)/t20-/m0/s1
InChIKeyHVRGUVLQQXJAOD-FQEVSTJZSA-N
XLogP6.89
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.88
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71624032
(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67531897
5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174983891
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11007092
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate
CID 140937790
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 58604016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate (CID 102196365) is tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate is COc1c(O[Si](C)(C)C(C)(C)C)cc(C[C@@H](CO)NC(=O)OC(C)(C)C)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is HVRGUVLQQXJAOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H51NO6Si2/c1-25(2,3)32-24(30)28-20(18-29)15-19-16-21(33-35(11,12)26(4,5)6)23(31-10)22(17-19)34-36(13,14)27(7,8)9/h16-17,20,29H,15,18H2,1-14H3,(H,28,30)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 541.88 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 102196365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).