3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid

C22H37NO5Si — CID 88640508

IUPAC3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid
SMILESCC1OC(C)(C)OC1C(CC(=O)O)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NO5Si/c1-16-20(27-22(5,6)26-16)18(14-19(24)25)23(15-17-12-10-9-11-13-17)28-29(7,8)21(2,3)4/h9-13,16,18,20H,14-15H2,1-8H3,(H,24,25)
InChIKeyCDKIRMUIGHEWGX-UHFFFAOYSA-N
MW423.63 g/mol
LogP4.81
Rot. Bonds8

About 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid

3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid (PubChem CID 88640508) has the molecular formula C22H37NO5Si and a molecular weight of 423.63 g/mol. Its IUPAC name is 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid
PubChem CID88640508
Molecular FormulaC22H37NO5Si
Molecular Weight423.63 g/mol
Exact Mass423.24
IUPAC Name3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid
SMILESCC1OC(C)(C)OC1C(CC(=O)O)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NO5Si/c1-16-20(27-22(5,6)26-16)18(14-19(24)25)23(15-17-12-10-9-11-13-17)28-29(7,8)21(2,3)4/h9-13,16,18,20H,14-15H2,1-8H3,(H,24,25)
InChIKeyCDKIRMUIGHEWGX-UHFFFAOYSA-N
XLogP4.81
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid?
The IUPAC name of 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid (CID 88640508) is 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid.
What is the SMILES notation for 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid?
The canonical SMILES for 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid is CC1OC(C)(C)OC1C(CC(=O)O)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid?
The InChIKey is CDKIRMUIGHEWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5Si/c1-16-20(27-22(5,6)26-16)18(14-19(24)25)23(15-17-12-10-9-11-13-17)28-29(7,8)21(2,3)4/h9-13,16,18,20H,14-15H2,1-8H3,(H,24,25).
What are the key properties of 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid?
3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid has a molecular weight of 423.63 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid is sourced from PubChem (CID 88640508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).