tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid

C21H42N2O6Si — CID 66862803

IUPACtert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid
SMILESCN(C[C@@H](O)[C@H](CC1CCOCC1)N(C(=O)O)C(C)(C)C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C21H42N2O6Si/c1-21(2,3)23(19(25)26)17(14-16-8-10-28-11-9-16)18(24)15-22(4)20(27)29-12-13-30(5,6)7/h16-18,24H,8-15H2,1-7H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyZGFKTPLYNVOJMZ-ZWKOTPCHSA-N
MW446.66 g/mol
LogP3.72
Rot. Bonds9

About tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid (PubChem CID 66862803) has the molecular formula C21H42N2O6Si and a molecular weight of 446.66 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid
PubChem CID66862803
Molecular FormulaC21H42N2O6Si
Molecular Weight446.66 g/mol
Exact Mass446.28
IUPAC Nametert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid
SMILESCN(C[C@@H](O)[C@H](CC1CCOCC1)N(C(=O)O)C(C)(C)C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C21H42N2O6Si/c1-21(2,3)23(19(25)26)17(14-16-8-10-28-11-9-16)18(24)15-22(4)20(27)29-12-13-30(5,6)7/h16-18,24H,8-15H2,1-7H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyZGFKTPLYNVOJMZ-ZWKOTPCHSA-N
XLogP3.72
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid (CID 66862803) is tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid is CN(C[C@@H](O)[C@H](CC1CCOCC1)N(C(=O)O)C(C)(C)C)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid?
The InChIKey is ZGFKTPLYNVOJMZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H42N2O6Si/c1-21(2,3)23(19(25)26)17(14-16-8-10-28-11-9-16)18(24)15-22(4)20(27)29-12-13-30(5,6)7/h16-18,24H,8-15H2,1-7H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid has a molecular weight of 446.66 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-3-hydroxy-4-[methyl(2-trimethylsilylethoxycarbonyl)amino]-1-(oxan-4-yl)butan-2-yl]carbamic acid is sourced from PubChem (CID 66862803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).