methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate

C28H45FN2O5Si — CID 177386597

IUPACmethyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C/C=C/c1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H45FN2O5Si/c1-19(24(33)35-11)30-23(32)22(31-25(34)36-26(2,3)4)14-12-13-20-15-17-21(18-16-20)37(29,27(5,6)7)28(8,9)10/h12-13,15-19,22H,14H2,1-11H3,(H,30,32)(H,31,34)/b13-12+/t19-,22-/m0/s1
InChIKeyURSRRLCINDRLMD-WXZJWSGTSA-N
MW536.76 g/mol
LogP5.38
Rot. Bonds8

About methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate

methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate (PubChem CID 177386597) has the molecular formula C28H45FN2O5Si and a molecular weight of 536.76 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
PubChem CID177386597
Molecular FormulaC28H45FN2O5Si
Molecular Weight536.76 g/mol
Exact Mass536.31
IUPAC Namemethyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C/C=C/c1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H45FN2O5Si/c1-19(24(33)35-11)30-23(32)22(31-25(34)36-26(2,3)4)14-12-13-20-15-17-21(18-16-20)37(29,27(5,6)7)28(8,9)10/h12-13,15-19,22H,14H2,1-11H3,(H,30,32)(H,31,34)/b13-12+/t19-,22-/m0/s1
InChIKeyURSRRLCINDRLMD-WXZJWSGTSA-N
XLogP5.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate (CID 177386597) is methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](C/C=C/c1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
The InChIKey is URSRRLCINDRLMD-WXZJWSGTSA-N. The full InChI is InChI=1S/C28H45FN2O5Si/c1-19(24(33)35-11)30-23(32)22(31-25(34)36-26(2,3)4)14-12-13-20-15-17-21(18-16-20)37(29,27(5,6)7)28(8,9)10/h12-13,15-19,22H,14H2,1-11H3,(H,30,32)(H,31,34)/b13-12+/t19-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate has a molecular weight of 536.76 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E,2S)-5-[4-[ditert-butyl(fluoro)silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate is sourced from PubChem (CID 177386597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).