ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

About ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 102209248) has the molecular formula C23H38ClNO5Si and a molecular weight of 472.10 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name	ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID	102209248
Molecular Formula	C23H38ClNO5Si
Molecular Weight	472.10 g/mol
Exact Mass	471.22
IUPAC Name	ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILES	CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](Cc1ccc(Cl)cc1)O[Si](C)(C)C(C)(C)C
InChI	InChI=1S/C23H38ClNO5Si/c1-10-28-20(26)19(25-21(27)29-22(2,3)4)18(30-31(8,9)23(5,6)7)15-16-11-13-17(24)14-12-16/h11-14,18-19H,10,15H2,1-9H3,(H,25,27)/t18-,19+/m1/s1
InChIKey	ABYMEVPUSNLMND-MOPGFXCFSA-N
XLogP	5.73
TPSA	73.86 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.10
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 102209248) is ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](Cc1ccc(Cl)cc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is ABYMEVPUSNLMND-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H38ClNO5Si/c1-10-28-20(26)19(25-21(27)29-22(2,3)4)18(30-31(8,9)23(5,6)7)15-16-11-13-17(24)14-12-16/h11-14,18-19H,10,15H2,1-9H3,(H,25,27)/t18-,19+/m1/s1.

What are the key properties of ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 472.10 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 102209248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).