tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate

C24H42N2O7SSi — CID 172741943

About tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate

tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate (PubChem CID 172741943) has the molecular formula C24H42N2O7SSi and a molecular weight of 530.76 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate
• PubChem CID: 172741943
• Molecular Formula: C24H42N2O7SSi
• Molecular Weight: 530.76 g/mol
• Exact Mass: 530.25
• IUPAC Name: tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)N[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H42N2O7SSi/c1-22(2,3)31-20(27)19(25-34(29,30)26-21(28)32-23(4,5)6)16-17-12-14-18(15-13-17)33-35(10,11)24(7,8)9/h12-15,19,25H,16H2,1-11H3,(H,26,28)/t19-/m0/s1
• InChIKey: JFHZIYXHEFKLMH-IBGZPJMESA-N
• XLogP: 4.68
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate?

The IUPAC name of tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate (CID 172741943) is tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate?

The canonical SMILES for tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate is CC(C)(C)OC(=O)NS(=O)(=O)N[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate?

The InChIKey is JFHZIYXHEFKLMH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H42N2O7SSi/c1-22(2,3)31-20(27)19(25-34(29,30)26-21(28)32-23(4,5)6)16-17-12-14-18(15-13-17)33-35(10,11)24(7,8)9/h12-15,19,25H,16H2,1-11H3,(H,26,28)/t19-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate?

tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate has a molecular weight of 530.76 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate is sourced from PubChem (CID 172741943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).