(3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate

C24H45NO4Si2 — CID 134871814

IUPAC(3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)[O-])[NH2+]Cc1ccccc1
InChIInChI=1S/C24H45NO4Si2/c1-23(2,3)30(7,8)28-18-21(29-31(9,10)24(4,5)6)20(16-22(26)27)25-17-19-14-12-11-13-15-19/h11-15,20-21,25H,16-18H2,1-10H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyKCJJPLBHIHDPHG-RTWAWAEBSA-N
MW467.80 g/mol
LogP3.67
Rot. Bonds11

About (3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate

(3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate (PubChem CID 134871814) has the molecular formula C24H45NO4Si2 and a molecular weight of 467.80 g/mol. Its IUPAC name is (3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate.

Molecular Properties

Compound Name(3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate
PubChem CID134871814
Molecular FormulaC24H45NO4Si2
Molecular Weight467.80 g/mol
Exact Mass467.29
IUPAC Name(3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)[O-])[NH2+]Cc1ccccc1
InChIInChI=1S/C24H45NO4Si2/c1-23(2,3)30(7,8)28-18-21(29-31(9,10)24(4,5)6)20(16-22(26)27)25-17-19-14-12-11-13-15-19/h11-15,20-21,25H,16-18H2,1-10H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyKCJJPLBHIHDPHG-RTWAWAEBSA-N
XLogP3.67
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4s,5s)-4-Benzylamino-5-[((t-butyl)diphenylsilyl)oxymethyl]-dihydro-2(3h)-furanone
CID 11015977
methyl (3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11464394
methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14065531
[(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate
CID 46845308
methyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134925739
methyl (2S,3R)-2-[(1S)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10546819
methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10785078
Methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate
CID 59164982
3-(Benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid
CID 70426612
methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate
CID 123637191
Dipropan-2-yl 3-(benzylamino)pentanedioate
CID 140049822
Dibutan-2-yl 3-(benzylamino)pentanedioate
CID 140049829

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate?
The IUPAC name of (3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate (CID 134871814) is (3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate.
What is the SMILES notation for (3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate?
The canonical SMILES for (3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate is CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)[O-])[NH2+]Cc1ccccc1.
What is the InChIKey of (3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate?
The InChIKey is KCJJPLBHIHDPHG-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H45NO4Si2/c1-23(2,3)30(7,8)28-18-21(29-31(9,10)24(4,5)6)20(16-22(26)27)25-17-19-14-12-11-13-15-19/h11-15,20-21,25H,16-18H2,1-10H3,(H,26,27)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate?
(3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate has a molecular weight of 467.80 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(benzylazaniumyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentanoate is sourced from PubChem (CID 134871814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).