(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C26H47NO6Si2 — CID 67531897

About (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67531897) has the molecular formula C26H47NO6Si2 and a molecular weight of 525.84 g/mol. Its IUPAC name is (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 67531897
• Molecular Formula: C26H47NO6Si2
• Molecular Weight: 525.84 g/mol
• Exact Mass: 525.29
• IUPAC Name: (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1)C(=O)O
• InChI: InChI=1S/C26H47NO6Si2/c1-24(2,3)31-23(30)27-19(22(28)29)16-18-14-15-20(32-34(10,11)25(4,5)6)21(17-18)33-35(12,13)26(7,8)9/h14-15,17,19H,16H2,1-13H3,(H,27,30)(H,28,29)/t19-/m0/s1
• InChIKey: RLQAOWXHJAMOGO-IBGZPJMESA-N
• XLogP: 6.97
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.84
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67531897) is (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1)C(=O)O.

What is the InChIKey of (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is RLQAOWXHJAMOGO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H47NO6Si2/c1-24(2,3)31-23(30)27-19(22(28)29)16-18-14-15-20(32-34(10,11)25(4,5)6)21(17-18)33-35(12,13)26(7,8)9/h14-15,17,19H,16H2,1-13H3,(H,27,30)(H,28,29)/t19-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 525.84 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67531897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).