3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H31NO5Si — CID 86674097

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(CO[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H31NO5Si/c1-13(2,3)21-12(19)16-15(7,11(17)18)10-20-22(8,9)14(4,5)6/h10H2,1-9H3,(H,16,19)(H,17,18)
InChIKeyVGASEUGTFHHOPE-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.38
Rot. Bonds5

About 3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 86674097) has the molecular formula C15H31NO5Si and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID86674097
Molecular FormulaC15H31NO5Si
Molecular Weight333.50 g/mol
Exact Mass333.20
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(CO[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H31NO5Si/c1-13(2,3)21-12(19)16-15(7,11(17)18)10-20-22(8,9)14(4,5)6/h10H2,1-9H3,(H,16,19)(H,17,18)
InChIKeyVGASEUGTFHHOPE-UHFFFAOYSA-N
XLogP3.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 86674097) is 3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(C)(CO[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VGASEUGTFHHOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO5Si/c1-13(2,3)21-12(19)16-15(7,11(17)18)10-20-22(8,9)14(4,5)6/h10H2,1-9H3,(H,16,19)(H,17,18).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 333.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 86674097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).