methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate

C29H41NO5Si — CID 59316142

IUPACmethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)OC
InChIInChI=1S/C29H41NO5Si/c1-9-20-30(27(32)35-28(2,3)4)23(21-26(31)33-8)22-34-36(29(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h9-19,23H,1,20-22H2,2-8H3/t23-/m0/s1
InChIKeySKIIBMKHZVCDSX-QHCPKHFHSA-N
MW511.74 g/mol
LogP4.92
Rot. Bonds10

About methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate

methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate (PubChem CID 59316142) has the molecular formula C29H41NO5Si and a molecular weight of 511.74 g/mol. Its IUPAC name is methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate
PubChem CID59316142
Molecular FormulaC29H41NO5Si
Molecular Weight511.74 g/mol
Exact Mass511.28
IUPAC Namemethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)OC
InChIInChI=1S/C29H41NO5Si/c1-9-20-30(27(32)35-28(2,3)4)23(21-26(31)33-8)22-34-36(29(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h9-19,23H,1,20-22H2,2-8H3/t23-/m0/s1
InChIKeySKIIBMKHZVCDSX-QHCPKHFHSA-N
XLogP4.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.74
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-tert-butyl 2-((tert-butyldiphenylsilyloxy)methyl)-2,3-dihydro-1H-pyrrole-1-carboxylate
CID 13008516
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59316108
[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate
CID 91071314
tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 16116121
methyl (2S)-2-[[(Z)-2-[dimethyl(phenyl)silyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 46915176
tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-(4-oxobutyl)carbamate
CID 57327215
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate
CID 75233329
tert-butyl (6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11155185
tert-butyl N-but-3-enyl-N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]carbamate
CID 11155866
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate
CID 11235964
1-(tert-Butyl) 2-methyl (2S,4R)-4-((tert-butyldiphenylsilyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 11340673
tert-butyl N-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-N-propan-2-ylcarbamate
CID 58007354

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate?
The IUPAC name of methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate (CID 59316142) is methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate.
What is the SMILES notation for methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate?
The canonical SMILES for methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate is C=CCN(C(=O)OC(C)(C)C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)OC.
What is the InChIKey of methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate?
The InChIKey is SKIIBMKHZVCDSX-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H41NO5Si/c1-9-20-30(27(32)35-28(2,3)4)23(21-26(31)33-8)22-34-36(29(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h9-19,23H,1,20-22H2,2-8H3/t23-/m0/s1.
What are the key properties of methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate?
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate has a molecular weight of 511.74 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]butanoate is sourced from PubChem (CID 59316142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).