methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate

C27H31NO4Si — CID 15391418

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate
SMILESCOC(=O)[C@@H](C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H31NO4Si/c1-27(2,3)32-26(30)28-24(25(29)31-4)20-33(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24H,20H2,1-4H3,(H,28,30)/t24-/m1/s1
InChIKeyQCNFHQRIJJDBDP-XMMPIXPASA-N
MW461.63 g/mol
LogP3.22
Rot. Bonds7

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate (PubChem CID 15391418) has the molecular formula C27H31NO4Si and a molecular weight of 461.63 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate
PubChem CID15391418
Molecular FormulaC27H31NO4Si
Molecular Weight461.63 g/mol
Exact Mass461.20
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate
SMILESCOC(=O)[C@@H](C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H31NO4Si/c1-27(2,3)32-26(30)28-24(25(29)31-4)20-33(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24H,20H2,1-4H3,(H,28,30)/t24-/m1/s1
InChIKeyQCNFHQRIJJDBDP-XMMPIXPASA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate (CID 15391418) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate is COC(=O)[C@@H](C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate?
The InChIKey is QCNFHQRIJJDBDP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31NO4Si/c1-27(2,3)32-26(30)28-24(25(29)31-4)20-33(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24H,20H2,1-4H3,(H,28,30)/t24-/m1/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate has a molecular weight of 461.63 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate is sourced from PubChem (CID 15391418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).