2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C30H55NO7Si2 — CID 10698785

IUPAC2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1)C(=O)OCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H55NO7Si2/c1-28(2,3)38-27(33)31-25(26(32)35-19-21-37-40(12,13)30(7,8)9)22-23-14-16-24(17-15-23)34-18-20-36-39(10,11)29(4,5)6/h14-17,25H,18-22H2,1-13H3,(H,31,33)/t25-/m0/s1
InChIKeyCKMFQDACJPBLIZ-VWLOTQADSA-N
MW597.94 g/mol
LogP7.09
Rot. Bonds13

About 2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10698785) has the molecular formula C30H55NO7Si2 and a molecular weight of 597.94 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10698785
Molecular FormulaC30H55NO7Si2
Molecular Weight597.94 g/mol
Exact Mass597.35
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1)C(=O)OCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H55NO7Si2/c1-28(2,3)38-27(33)31-25(26(32)35-19-21-37-40(12,13)30(7,8)9)22-23-14-16-24(17-15-23)34-18-20-36-39(10,11)29(4,5)6/h14-17,25H,18-22H2,1-13H3,(H,31,33)/t25-/m0/s1
InChIKeyCKMFQDACJPBLIZ-VWLOTQADSA-N
XLogP7.09
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.94
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10597663
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143732524
(2R)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 150928139
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424
tert-butyl N-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 86754680
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70227408
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10698785) is 2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1)C(=O)OCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CKMFQDACJPBLIZ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H55NO7Si2/c1-28(2,3)38-27(33)31-25(26(32)35-19-21-37-40(12,13)30(7,8)9)22-23-14-16-24(17-15-23)34-18-20-36-39(10,11)29(4,5)6/h14-17,25H,18-22H2,1-13H3,(H,31,33)/t25-/m0/s1.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 597.94 g/mol, XLogP of 7.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10698785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).