(3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid

C20H33NO5Si — CID 135056097

IUPAC(3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid
SMILESCCC[C@H](CC(=O)O)N(O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H33NO5Si/c1-7-11-17(14-18(22)23)21(26-27(5,6)20(2,3)4)19(24)25-15-16-12-9-8-10-13-16/h8-10,12-13,17H,7,11,14-15H2,1-6H3,(H,22,23)/t17-/m1/s1
InChIKeyGLOFMYSYBXAHNR-QGZVFWFLSA-N
MW395.57 g/mol
LogP5.21
Rot. Bonds9

About (3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid

(3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid (PubChem CID 135056097) has the molecular formula C20H33NO5Si and a molecular weight of 395.57 g/mol. Its IUPAC name is (3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid
PubChem CID135056097
Molecular FormulaC20H33NO5Si
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Name(3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid
SMILESCCC[C@H](CC(=O)O)N(O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H33NO5Si/c1-7-11-17(14-18(22)23)21(26-27(5,6)20(2,3)4)19(24)25-15-16-12-9-8-10-13-16/h8-10,12-13,17H,7,11,14-15H2,1-6H3,(H,22,23)/t17-/m1/s1
InChIKeyGLOFMYSYBXAHNR-QGZVFWFLSA-N
XLogP5.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid?
The IUPAC name of (3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid (CID 135056097) is (3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid?
The canonical SMILES for (3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid is CCC[C@H](CC(=O)O)N(O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of (3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid?
The InChIKey is GLOFMYSYBXAHNR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H33NO5Si/c1-7-11-17(14-18(22)23)21(26-27(5,6)20(2,3)4)19(24)25-15-16-12-9-8-10-13-16/h8-10,12-13,17H,7,11,14-15H2,1-6H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid?
(3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid has a molecular weight of 395.57 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 135056097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).