methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

C27H38N2O6Si — CID 70328006

IUPACmethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O6Si/c1-26(2,3)35-25(32)28-18-23(30)29-22(24(31)33-7)19-34-36(27(4,5)6,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22H,18-19H2,1-7H3,(H,28,32)(H,29,30)/t22-/m0/s1
InChIKeyLHDNCABOARNARK-QFIPXVFZSA-N
MW514.70 g/mol
LogP2.75
Rot. Bonds9

About methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (PubChem CID 70328006) has the molecular formula C27H38N2O6Si and a molecular weight of 514.70 g/mol. Its IUPAC name is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
PubChem CID70328006
Molecular FormulaC27H38N2O6Si
Molecular Weight514.70 g/mol
Exact Mass514.25
IUPAC Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O6Si/c1-26(2,3)35-25(32)28-18-23(30)29-22(24(31)33-7)19-34-36(27(4,5)6,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22H,18-19H2,1-7H3,(H,28,32)(H,29,30)/t22-/m0/s1
InChIKeyLHDNCABOARNARK-QFIPXVFZSA-N
XLogP2.75
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (CID 70328006) is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is COC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The InChIKey is LHDNCABOARNARK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H38N2O6Si/c1-26(2,3)35-25(32)28-18-23(30)29-22(24(31)33-7)19-34-36(27(4,5)6,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22H,18-19H2,1-7H3,(H,28,32)(H,29,30)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate has a molecular weight of 514.70 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 70328006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).