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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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).