(2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid

C34H39NO5Si — CID 70073946

IUPAC(2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid
SMILESCOc1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(OC)c1N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H39NO5Si/c1-34(2,3)41(27-17-11-7-12-18-27,28-19-13-8-14-20-28)40-24-26-22-30(38-4)32(31(23-26)39-5)35-29(33(36)37)21-25-15-9-6-10-16-25/h6-20,22-23,29,35H,21,24H2,1-5H3,(H,36,37)/t29-/m0/s1
InChIKeyAZIRWMRAISJENH-LJAQVGFWSA-N
MW569.77 g/mol
LogP5.89
Rot. Bonds12

About (2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid

(2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid (PubChem CID 70073946) has the molecular formula C34H39NO5Si and a molecular weight of 569.77 g/mol. Its IUPAC name is (2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid
PubChem CID70073946
Molecular FormulaC34H39NO5Si
Molecular Weight569.77 g/mol
Exact Mass569.26
IUPAC Name(2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid
SMILESCOc1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(OC)c1N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H39NO5Si/c1-34(2,3)41(27-17-11-7-12-18-27,28-19-13-8-14-20-28)40-24-26-22-30(38-4)32(31(23-26)39-5)35-29(33(36)37)21-25-15-9-6-10-16-25/h6-20,22-23,29,35H,21,24H2,1-5H3,(H,36,37)/t29-/m0/s1
InChIKeyAZIRWMRAISJENH-LJAQVGFWSA-N
XLogP5.89
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.77
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11486184
[(E,3R)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyphenyl]pent-1-en-3-yl] acetate
CID 101059127
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11269381
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropanoate
CID 11742789
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
CID 122049525
[4-(bromomethyl)-2-methoxyphenyl]methoxy-tert-butyl-diphenylsilane
CID 171654224
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839
tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11735387
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid
CID 10766489
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
(2S)-2-[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 122049534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid (CID 70073946) is (2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid is COc1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(OC)c1N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid?
The InChIKey is AZIRWMRAISJENH-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H39NO5Si/c1-34(2,3)41(27-17-11-7-12-18-27,28-19-13-8-14-20-28)40-24-26-22-30(38-4)32(31(23-26)39-5)35-29(33(36)37)21-25-15-9-6-10-16-25/h6-20,22-23,29,35H,21,24H2,1-5H3,(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid?
(2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid has a molecular weight of 569.77 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid is sourced from PubChem (CID 70073946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).