tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate

C39H67NO4Si2 — CID 10055236

IUPACtert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H]([C@H](C(=O)OC(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H67NO4Si2/c1-29(28-42-45(13,14)38(7,8)9)35(34(36(41)43-37(4,5)6)31(3)44-46(15,16)39(10,11)12)40(27-32-23-19-17-20-24-32)30(2)33-25-21-18-22-26-33/h17-26,29-31,34-35H,27-28H2,1-16H3/t29-,30+,31+,34+,35+/m0/s1
InChIKeySIBXCDAOULZIFA-HZAGVSSLSA-N
MW670.14 g/mol
LogP10.64
Rot. Bonds14

About tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate

tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate (PubChem CID 10055236) has the molecular formula C39H67NO4Si2 and a molecular weight of 670.14 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate
PubChem CID10055236
Molecular FormulaC39H67NO4Si2
Molecular Weight670.14 g/mol
Exact Mass669.46
IUPAC Nametert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H]([C@H](C(=O)OC(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H67NO4Si2/c1-29(28-42-45(13,14)38(7,8)9)35(34(36(41)43-37(4,5)6)31(3)44-46(15,16)39(10,11)12)40(27-32-23-19-17-20-24-32)30(2)33-25-21-18-22-26-33/h17-26,29-31,34-35H,27-28H2,1-16H3/t29-,30+,31+,34+,35+/m0/s1
InChIKeySIBXCDAOULZIFA-HZAGVSSLSA-N
XLogP10.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.14
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
[(2R,3R)-1-benzhydryl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 134835198
methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate
CID 134863630
tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 135032782
tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate
CID 135033432
tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate
CID 135033608
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate
CID 49841735
(E)-(2R,3S)-2-((1'S)-1'-Tert-butyldimethylsiloxyethyl)-3-(N-benzyl-tert-butyloxycarbonylamino)-5-phenyl-4-pentenoic acid
CID 134747923
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 10029375
tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 10436419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate (CID 10055236) is tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H]([C@H](C(=O)OC(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate?
The InChIKey is SIBXCDAOULZIFA-HZAGVSSLSA-N. The full InChI is InChI=1S/C39H67NO4Si2/c1-29(28-42-45(13,14)38(7,8)9)35(34(36(41)43-37(4,5)6)31(3)44-46(15,16)39(10,11)12)40(27-32-23-19-17-20-24-32)30(2)33-25-21-18-22-26-33/h17-26,29-31,34-35H,27-28H2,1-16H3/t29-,30+,31+,34+,35+/m0/s1.
What are the key properties of tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate?
tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate has a molecular weight of 670.14 g/mol, XLogP of 10.64, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate is sourced from PubChem (CID 10055236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).