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

C36H51NO3Si — CID 24745407

IUPACtert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C36H51NO3Si/c1-27(34(38)39-35(3,4)5)32(33(31-24-18-13-19-25-31)40-41(9,10)36(6,7)8)37(26-29-20-14-11-15-21-29)28(2)30-22-16-12-17-23-30/h11-25,27-28,32-33H,26H2,1-10H3/t27-,28-,32+,33-/m0/s1
InChIKeyMWBWOXHSIVGCPW-GAKMOYSYSA-N
MW573.89 g/mol
LogP9.36
Rot. Bonds11

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

tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate (PubChem CID 24745407) has the molecular formula C36H51NO3Si and a molecular weight of 573.89 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate
PubChem CID24745407
Molecular FormulaC36H51NO3Si
Molecular Weight573.89 g/mol
Exact Mass573.36
IUPAC Nametert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C36H51NO3Si/c1-27(34(38)39-35(3,4)5)32(33(31-24-18-13-19-25-31)40-41(9,10)36(6,7)8)37(26-29-20-14-11-15-21-29)28(2)30-22-16-12-17-23-30/h11-25,27-28,32-33H,26H2,1-10H3/t27-,28-,32+,33-/m0/s1
InChIKeyMWBWOXHSIVGCPW-GAKMOYSYSA-N
XLogP9.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.89
LogP ≤ 59.36
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

tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
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
4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate
CID 11733795
4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate
CID 22956968
Tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
CID 59132546
4-O-benzyl 1-O-tert-butyl (3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate
CID 59904218
3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid
CID 68751186
methyl (2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-phenylpiperidine-3-carboxylate
CID 69904047
tert-butyl (2R, 3S, 5S)-6-oxo-2,3-diphenyl-5-(3-(triethylsilyl)benzyl)-4-morpholinecarboxylate
CID 86757601
methyl 2-[(3S,4R,5R)-1-benzyl-5-ethyl-4-methyl-3-phenylmethoxypyrrolidin-2-yl]acetate
CID 89992099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate (CID 24745407) is tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate is C[C@H](C(=O)OC(C)(C)C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate?
The InChIKey is MWBWOXHSIVGCPW-GAKMOYSYSA-N. The full InChI is InChI=1S/C36H51NO3Si/c1-27(34(38)39-35(3,4)5)32(33(31-24-18-13-19-25-31)40-41(9,10)36(6,7)8)37(26-29-20-14-11-15-21-29)28(2)30-22-16-12-17-23-30/h11-25,27-28,32-33H,26H2,1-10H3/t27-,28-,32+,33-/m0/s1.
What are the key properties of tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate?
tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate has a molecular weight of 573.89 g/mol, XLogP of 9.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate is sourced from PubChem (CID 24745407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).