ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate

C37H45NO4Si — CID 10897274

IUPACethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H45NO4Si/c1-5-41-36(40)26-35(39)34(38(27-30-18-10-6-11-19-30)28-31-20-12-7-13-21-31)29-42-43(37(2,3)4,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35,39H,5,26-29H2,1-4H3/t34-,35-/m0/s1
InChIKeyMGVZXUWJLGUEPY-PXLJZGITSA-N
MW595.86 g/mol
LogP5.95
Rot. Bonds14

About ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate

ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate (PubChem CID 10897274) has the molecular formula C37H45NO4Si and a molecular weight of 595.86 g/mol. Its IUPAC name is ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate
PubChem CID10897274
Molecular FormulaC37H45NO4Si
Molecular Weight595.86 g/mol
Exact Mass595.31
IUPAC Nameethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H45NO4Si/c1-5-41-36(40)26-35(39)34(38(27-30-18-10-6-11-19-30)28-31-20-12-7-13-21-31)29-42-43(37(2,3)4,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35,39H,5,26-29H2,1-4H3/t34-,35-/m0/s1
InChIKeyMGVZXUWJLGUEPY-PXLJZGITSA-N
XLogP5.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.86
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
ethyl (3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)-2,2-difluoro-3-hydroxypentanoate
CID 173732998
(3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11203930
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949674
(3S,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 134863629
methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate
CID 134863630
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate
CID 139095586
methyl (2S,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-2-phenylselanylpentanoate
CID 168303528
Ethyl 1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate
CID 90040523
ethyl (3R,4S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylate
CID 90040526
1-Benzyl-3-[tert-butyl(diphenyl)silyl]oxypiperidine-4-carboxylic acid
CID 90040673
Ethyl trans-1-benzyl-3-((tert-butyldiphenylsilyl)oxy)piperidine-4-carboxylate
CID 123196432

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate?
The IUPAC name of ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate (CID 10897274) is ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate.
What is the SMILES notation for ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate?
The canonical SMILES for ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate is CCOC(=O)C[C@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate?
The InChIKey is MGVZXUWJLGUEPY-PXLJZGITSA-N. The full InChI is InChI=1S/C37H45NO4Si/c1-5-41-36(40)26-35(39)34(38(27-30-18-10-6-11-19-30)28-31-20-12-7-13-21-31)29-42-43(37(2,3)4,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35,39H,5,26-29H2,1-4H3/t34-,35-/m0/s1.
What are the key properties of ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate?
ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate has a molecular weight of 595.86 g/mol, XLogP of 5.95, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate is sourced from PubChem (CID 10897274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).