(2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C29H39NO6Si — CID 59389158

IUPAC(2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC(=O)C1CC1
InChIInChI=1S/C29H39NO6Si/c1-28(2,3)36-27(33)30-24(26(32)34-20-25(31)21-17-18-21)19-35-37(29(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,24H,17-20H2,1-6H3,(H,30,33)/t24-/m0/s1
InChIKeySSIUYOWSNMJWMZ-DEOSSOPVSA-N
MW525.72 g/mol
LogP3.98
Rot. Bonds10

About (2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59389158) has the molecular formula C29H39NO6Si and a molecular weight of 525.72 g/mol. Its IUPAC name is (2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59389158
Molecular FormulaC29H39NO6Si
Molecular Weight525.72 g/mol
Exact Mass525.25
IUPAC Name(2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC(=O)C1CC1
InChIInChI=1S/C29H39NO6Si/c1-28(2,3)36-27(33)30-24(26(32)34-20-25(31)21-17-18-21)19-35-37(29(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,24H,17-20H2,1-6H3,(H,30,33)/t24-/m0/s1
InChIKeySSIUYOWSNMJWMZ-DEOSSOPVSA-N
XLogP3.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59389158) is (2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC(=O)C1CC1.
What is the InChIKey of (2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SSIUYOWSNMJWMZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H39NO6Si/c1-28(2,3)36-27(33)30-24(26(32)34-20-25(31)21-17-18-21)19-35-37(29(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,24H,17-20H2,1-6H3,(H,30,33)/t24-/m0/s1.
What are the key properties of (2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 525.72 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-2-oxoethyl) (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59389158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).