tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate

C32H47NO4Si — CID 58800371

IUPACtert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H47NO4Si/c1-23(2)28(30(35)36-31(3,4)5)33-29(34)24-16-15-17-25(22-24)37-38(32(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-14,18-21,23-25,28H,15-17,22H2,1-8H3,(H,33,34)/t24?,25?,28-/m0/s1
InChIKeyGTFIOEJJTLIGDY-KBMIILLGSA-N
MW537.82 g/mol
LogP5.60
Rot. Bonds8

About tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate (PubChem CID 58800371) has the molecular formula C32H47NO4Si and a molecular weight of 537.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate
PubChem CID58800371
Molecular FormulaC32H47NO4Si
Molecular Weight537.82 g/mol
Exact Mass537.33
IUPAC Nametert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H47NO4Si/c1-23(2)28(30(35)36-31(3,4)5)33-29(34)24-16-15-17-25(22-24)37-38(32(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-14,18-21,23-25,28H,15-17,22H2,1-8H3,(H,33,34)/t24?,25?,28-/m0/s1
InChIKeyGTFIOEJJTLIGDY-KBMIILLGSA-N
XLogP5.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate (CID 58800371) is tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The InChIKey is GTFIOEJJTLIGDY-KBMIILLGSA-N. The full InChI is InChI=1S/C32H47NO4Si/c1-23(2)28(30(35)36-31(3,4)5)33-29(34)24-16-15-17-25(22-24)37-38(32(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-14,18-21,23-25,28H,15-17,22H2,1-8H3,(H,33,34)/t24?,25?,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate has a molecular weight of 537.82 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 58800371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).