1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate

C29H41NO7Si — CID 152683396

IUPAC1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO7Si/c1-28(2,3)37-26(32)24(18-19-25(31)34-7)30-27(33)35-20-21-36-38(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24H,18-21H2,1-7H3,(H,30,33)/t24-/m0/s1
InChIKeyZOALJFLKQGBIBN-DEOSSOPVSA-N
MW543.73 g/mol
LogP3.95
Rot. Bonds11

About 1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate

1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate (PubChem CID 152683396) has the molecular formula C29H41NO7Si and a molecular weight of 543.73 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate
PubChem CID152683396
Molecular FormulaC29H41NO7Si
Molecular Weight543.73 g/mol
Exact Mass543.27
IUPAC Name1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO7Si/c1-28(2,3)37-26(32)24(18-19-25(31)34-7)30-27(33)35-20-21-36-38(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24H,18-21H2,1-7H3,(H,30,33)/t24-/m0/s1
InChIKeyZOALJFLKQGBIBN-DEOSSOPVSA-N
XLogP3.95
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate (CID 152683396) is 1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate is COC(=O)CC[C@H](NC(=O)OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate?
The InChIKey is ZOALJFLKQGBIBN-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H41NO7Si/c1-28(2,3)37-26(32)24(18-19-25(31)34-7)30-27(33)35-20-21-36-38(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24H,18-21H2,1-7H3,(H,30,33)/t24-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate?
1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate has a molecular weight of 543.73 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxycarbonylamino]pentanedioate is sourced from PubChem (CID 152683396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).