methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate

C31H37NO5Si — CID 59396022

IUPACmethyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCOC(=O)/C=C\C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H37NO5Si/c1-31(2,3)38(27-18-10-6-11-19-27,28-20-12-7-13-21-28)37-24-26(17-14-22-29(33)35-4)32-30(34)36-23-25-15-8-5-9-16-25/h5-16,18-22,26H,17,23-24H2,1-4H3,(H,32,34)/b22-14-/t26-/m0/s1
InChIKeyRZGJCXCDWDZFNX-FLHQCDKJSA-N
MW531.73 g/mol
LogP4.98
Rot. Bonds11

About methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate

methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate (PubChem CID 59396022) has the molecular formula C31H37NO5Si and a molecular weight of 531.73 g/mol. Its IUPAC name is methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate.

Molecular Properties

Compound Namemethyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
PubChem CID59396022
Molecular FormulaC31H37NO5Si
Molecular Weight531.73 g/mol
Exact Mass531.24
IUPAC Namemethyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCOC(=O)/C=C\C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H37NO5Si/c1-31(2,3)38(27-18-10-6-11-19-27,28-20-12-7-13-21-28)37-24-26(17-14-22-29(33)35-4)32-30(34)36-23-25-15-8-5-9-16-25/h5-16,18-22,26H,17,23-24H2,1-4H3,(H,32,34)/b22-14-/t26-/m0/s1
InChIKeyRZGJCXCDWDZFNX-FLHQCDKJSA-N
XLogP4.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.73
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
The IUPAC name of methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate (CID 59396022) is methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate.
What is the SMILES notation for methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
The canonical SMILES for methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate is COC(=O)/C=C\C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
The InChIKey is RZGJCXCDWDZFNX-FLHQCDKJSA-N. The full InChI is InChI=1S/C31H37NO5Si/c1-31(2,3)38(27-18-10-6-11-19-27,28-20-12-7-13-21-28)37-24-26(17-14-22-29(33)35-4)32-30(34)36-23-25-15-8-5-9-16-25/h5-16,18-22,26H,17,23-24H2,1-4H3,(H,32,34)/b22-14-/t26-/m0/s1.
What are the key properties of methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate has a molecular weight of 531.73 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate is sourced from PubChem (CID 59396022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).