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

C39H64N2O7Si2 — CID 11007092

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

tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 11007092) has the molecular formula C39H64N2O7Si2 and a molecular weight of 729.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
• PubChem CID: 11007092
• Molecular Formula: C39H64N2O7Si2
• Molecular Weight: 729.12 g/mol
• Exact Mass: 728.43
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
• 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)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H64N2O7Si2/c1-36(2,3)45-34(43)30(24-27-20-18-17-19-21-27)40-33(42)29(41-35(44)46-37(4,5)6)25-28-22-23-31(47-49(13,14)38(7,8)9)32(26-28)48-50(15,16)39(10,11)12/h17-23,26,29-30H,24-25H2,1-16H3,(H,40,42)(H,41,44)/t29-,30-/m0/s1
• InChIKey: JXQMMXJAKDLWOV-KYJUHHDHSA-N
• XLogP: 8.96
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.12
LogP ≤ 5	8.96
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)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate (CID 11007092) is tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate 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)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.

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

The InChIKey is JXQMMXJAKDLWOV-KYJUHHDHSA-N. The full InChI is InChI=1S/C39H64N2O7Si2/c1-36(2,3)45-34(43)30(24-27-20-18-17-19-21-27)40-33(42)29(41-35(44)46-37(4,5)6)25-28-22-23-31(47-49(13,14)38(7,8)9)32(26-28)48-50(15,16)39(10,11)12/h17-23,26,29-30H,24-25H2,1-16H3,(H,40,42)(H,41,44)/t29-,30-/m0/s1.

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

tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 729.12 g/mol, XLogP of 8.96, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11007092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).