tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate

C26H37NO4Si — CID 11590604

IUPACtert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H37NO4Si/c1-25(2,3)30-24(29)21(27-23(28)20-17-13-10-14-18-20)22(19-15-11-9-12-16-19)31-32(7,8)26(4,5)6/h9-18,21-22H,1-8H3,(H,27,28)/t21-,22-/m0/s1
InChIKeyJGZBFAUJKDHYFD-VXKWHMMOSA-N
MW455.67 g/mol
LogP5.89
Rot. Bonds7

About tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate

tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate (PubChem CID 11590604) has the molecular formula C26H37NO4Si and a molecular weight of 455.67 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
PubChem CID11590604
Molecular FormulaC26H37NO4Si
Molecular Weight455.67 g/mol
Exact Mass455.25
IUPAC Nametert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H37NO4Si/c1-25(2,3)30-24(29)21(27-23(28)20-17-13-10-14-18-20)22(19-15-11-9-12-16-19)31-32(7,8)26(4,5)6/h9-18,21-22H,1-8H3,(H,27,28)/t21-,22-/m0/s1
InChIKeyJGZBFAUJKDHYFD-VXKWHMMOSA-N
XLogP5.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate (CID 11590604) is tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate is CC(C)(C)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate?
The InChIKey is JGZBFAUJKDHYFD-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H37NO4Si/c1-25(2,3)30-24(29)21(27-23(28)20-17-13-10-14-18-20)22(19-15-11-9-12-16-19)31-32(7,8)26(4,5)6/h9-18,21-22H,1-8H3,(H,27,28)/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate?
tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate has a molecular weight of 455.67 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 11590604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).