methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate

C26H39NO3Si — CID 10884719

IUPACmethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate
SMILESCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H39NO3Si/c1-21(24(18-25(28)29-5)30-31(6,7)26(2,3)4)27(19-22-14-10-8-11-15-22)20-23-16-12-9-13-17-23/h8-17,21,24H,18-20H2,1-7H3/t21-,24+/m0/s1
InChIKeyNTSJOEXWUDQWSD-XUZZJYLKSA-N
MW441.69 g/mol
LogP6.03
Rot. Bonds10

About methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate

methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate (PubChem CID 10884719) has the molecular formula C26H39NO3Si and a molecular weight of 441.69 g/mol. Its IUPAC name is methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate
PubChem CID10884719
Molecular FormulaC26H39NO3Si
Molecular Weight441.69 g/mol
Exact Mass441.27
IUPAC Namemethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate
SMILESCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H39NO3Si/c1-21(24(18-25(28)29-5)30-31(6,7)26(2,3)4)27(19-22-14-10-8-11-15-22)20-23-16-12-9-13-17-23/h8-17,21,24H,18-20H2,1-7H3/t21-,24+/m0/s1
InChIKeyNTSJOEXWUDQWSD-XUZZJYLKSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.69
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dibenzyl-O-(t-butyldimethylsilyl)-L-serine methyl ester
CID 11350497
2S,3S,alphaS-tert-butyl-3-(benzyl(1-phenylethyl)amino)-5-(tert-butyldimethylsilyloxy)-2-fluoropentanoate
CID 49841734
tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate
CID 135064651
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate
CID 118446199
ethyl (3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)-2,2-difluoro-3-hydroxypentanoate
CID 173732998
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanal
CID 10872677
(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one
CID 11785238
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949674
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate
CID 13949678
ethyl (2R,3R)-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxy-4-methylpentanoate
CID 101757505
ethyl (2S,3S)-2-[bis[(1R)-1-phenylethyl]amino]-3-hydroxy-4-methylpentanoate
CID 101757506

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate?
The IUPAC name of methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate (CID 10884719) is methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate.
What is the SMILES notation for methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate?
The canonical SMILES for methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate is COC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate?
The InChIKey is NTSJOEXWUDQWSD-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H39NO3Si/c1-21(24(18-25(28)29-5)30-31(6,7)26(2,3)4)27(19-22-14-10-8-11-15-22)20-23-16-12-9-13-17-23/h8-17,21,24H,18-20H2,1-7H3/t21-,24+/m0/s1.
What are the key properties of methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate?
methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate has a molecular weight of 441.69 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pentanoate is sourced from PubChem (CID 10884719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).