methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate

C28H35NO2Si — CID 164673975

IUPACmethyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate
SMILESCOC(=O)[C@H]([C@H](CCc1ccccc1)[Si](C)(C)c1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C28H35NO2Si/c1-29(22-24-16-10-6-11-17-24)27(28(30)31-2)26(21-20-23-14-8-5-9-15-23)32(3,4)25-18-12-7-13-19-25/h5-19,26-27H,20-22H2,1-4H3/t26-,27-/m0/s1
InChIKeyZEFTWTYHJBIEDW-SVBPBHIXSA-N
MW445.68 g/mol
LogP5.28
Rot. Bonds10

About methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate

methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate (PubChem CID 164673975) has the molecular formula C28H35NO2Si and a molecular weight of 445.68 g/mol. Its IUPAC name is methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate
PubChem CID164673975
Molecular FormulaC28H35NO2Si
Molecular Weight445.68 g/mol
Exact Mass445.24
IUPAC Namemethyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate
SMILESCOC(=O)[C@H]([C@H](CCc1ccccc1)[Si](C)(C)c1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C28H35NO2Si/c1-29(22-24-16-10-6-11-17-24)27(28(30)31-2)26(21-20-23-14-8-5-9-15-23)32(3,4)25-18-12-7-13-19-25/h5-19,26-27H,20-22H2,1-4H3/t26-,27-/m0/s1
InChIKeyZEFTWTYHJBIEDW-SVBPBHIXSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.68
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate?
The IUPAC name of methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate (CID 164673975) is methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate is COC(=O)[C@H]([C@H](CCc1ccccc1)[Si](C)(C)c1ccccc1)N(C)Cc1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate?
The InChIKey is ZEFTWTYHJBIEDW-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H35NO2Si/c1-29(22-24-16-10-6-11-17-24)27(28(30)31-2)26(21-20-23-14-8-5-9-15-23)32(3,4)25-18-12-7-13-19-25/h5-19,26-27H,20-22H2,1-4H3/t26-,27-/m0/s1.
What are the key properties of methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate?
methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate has a molecular weight of 445.68 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[benzyl(methyl)amino]-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate is sourced from PubChem (CID 164673975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).