tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

About tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 101391393) has the molecular formula C24H41NO5Si and a molecular weight of 451.68 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name	tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID	101391393
Molecular Formula	C24H41NO5Si
Molecular Weight	451.68 g/mol
Exact Mass	451.28
IUPAC Name	tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILES	CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChI	InChI=1S/C24H41NO5Si/c1-22(2,3)28-20(26)18(25-21(27)29-23(4,5)6)19(17-15-13-12-14-16-17)30-31(10,11)24(7,8)9/h12-16,18-19H,1-11H3,(H,25,27)/t18-,19-/m0/s1
InChIKey	MTWFMRBRFBKLPS-OALUTQOASA-N
XLogP	5.98
TPSA	73.86 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.68
LogP ≤ 5	5.98
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 tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The IUPAC name of tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 101391393) is tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The InChIKey is MTWFMRBRFBKLPS-OALUTQOASA-N. The full InChI is InChI=1S/C24H41NO5Si/c1-22(2,3)28-20(26)18(25-21(27)29-23(4,5)6)19(17-15-13-12-14-16-17)30-31(10,11)24(7,8)9/h12-16,18-19H,1-11H3,(H,25,27)/t18-,19-/m0/s1.

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

tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 451.68 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 101391393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).