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

C34H39NO2Si — CID 164673973

IUPACmethyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate
SMILESCOC(=O)[C@H]([C@H](CCc1ccccc1)[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H39NO2Si/c1-37-34(36)33(35(26-29-18-10-5-11-19-29)27-30-20-12-6-13-21-30)32(25-24-28-16-8-4-9-17-28)38(2,3)31-22-14-7-15-23-31/h4-23,32-33H,24-27H2,1-3H3/t32-,33-/m0/s1
InChIKeyHJBZTCYQGDSGEM-LQJZCPKCSA-N
MW521.78 g/mol
LogP6.85
Rot. Bonds12

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

methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate (PubChem CID 164673973) has the molecular formula C34H39NO2Si and a molecular weight of 521.78 g/mol. Its IUPAC name is methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate
PubChem CID164673973
Molecular FormulaC34H39NO2Si
Molecular Weight521.78 g/mol
Exact Mass521.28
IUPAC Namemethyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate
SMILESCOC(=O)[C@H]([C@H](CCc1ccccc1)[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H39NO2Si/c1-37-34(36)33(35(26-29-18-10-5-11-19-29)27-30-20-12-6-13-21-30)32(25-24-28-16-8-4-9-17-28)38(2,3)31-22-14-7-15-23-31/h4-23,32-33H,24-27H2,1-3H3/t32-,33-/m0/s1
InChIKeyHJBZTCYQGDSGEM-LQJZCPKCSA-N
XLogP6.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.78
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
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Glycine, N-benzyl-2-phenyl-N-(phenylacetyl)-, methyl ester
CID 3068541
(3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one
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Methyl 2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
CID 66638819
ethyl (2R,3R)-1-benzhydryl-3-phenylaziridine-2-carboxylate
CID 10882844
Methyl 2-(dibenzylamino)-3-(3-fluorophenyl)propanoate
CID 72707699
Methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)-3-phenylpropanoate
CID 129750716
Methyl 2-(dibenzylamino)-3-(4-fluorophenyl)propanoate
CID 134946687
tert-butyl (2R,3S)-2-(dibenzylamino)-3-fluoro-3-phenylpropanoate
CID 168304878

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate?
The IUPAC name of methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate (CID 164673973) is methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate is COC(=O)[C@H]([C@H](CCc1ccccc1)[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate?
The InChIKey is HJBZTCYQGDSGEM-LQJZCPKCSA-N. The full InChI is InChI=1S/C34H39NO2Si/c1-37-34(36)33(35(26-29-18-10-5-11-19-29)27-30-20-12-6-13-21-30)32(25-24-28-16-8-4-9-17-28)38(2,3)31-22-14-7-15-23-31/h4-23,32-33H,24-27H2,1-3H3/t32-,33-/m0/s1.
What are the key properties of methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate?
methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate has a molecular weight of 521.78 g/mol, XLogP of 6.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]-5-phenylpentanoate is sourced from PubChem (CID 164673973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).