benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

About benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11061089) has the molecular formula C34H45NO7Si and a molecular weight of 607.82 g/mol. Its IUPAC name is benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name	benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID	11061089
Molecular Formula	C34H45NO7Si
Molecular Weight	607.82 g/mol
Exact Mass	607.30
IUPAC Name	benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES	COc1ccc(O[Si](C)(C)C(C)(C)C)cc1Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1
InChI	InChI=1S/C34H45NO7Si/c1-33(2,3)41-32(37)35-28(31(36)39-23-25-13-11-10-12-14-25)21-24-15-17-26(18-16-24)40-30-22-27(19-20-29(30)38-7)42-43(8,9)34(4,5)6/h10-20,22,28H,21,23H2,1-9H3,(H,35,37)/t28-/m0/s1
InChIKey	DCELHVNDKJCZOJ-NDEPHWFRSA-N
XLogP	8.05
TPSA	92.32 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11061089) is benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(O[Si](C)(C)C(C)(C)C)cc1Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is DCELHVNDKJCZOJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H45NO7Si/c1-33(2,3)41-32(37)35-28(31(36)39-23-25-13-11-10-12-14-25)21-24-15-17-26(18-16-24)40-30-22-27(19-20-29(30)38-7)42-43(8,9)34(4,5)6/h10-20,22,28H,21,23H2,1-9H3,(H,35,37)/t28-/m0/s1.

What are the key properties of benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 607.82 g/mol, XLogP of 8.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11061089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).