tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate

C30H47NO3Si — CID 24745405

IUPACtert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C30H47NO3Si/c1-23(26-19-15-12-16-20-26)31(22-25-17-13-11-14-18-25)27(21-28(32)33-29(3,4)5)24(2)34-35(9,10)30(6,7)8/h11-20,23-24,27H,21-22H2,1-10H3/t23-,24-,27+/m0/s1
InChIKeyBKBMSQJLTUDEQT-NLJOTIRTSA-N
MW497.80 g/mol
LogP7.76
Rot. Bonds10

About tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate

tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate (PubChem CID 24745405) has the molecular formula C30H47NO3Si and a molecular weight of 497.80 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
PubChem CID24745405
Molecular FormulaC30H47NO3Si
Molecular Weight497.80 g/mol
Exact Mass497.33
IUPAC Nametert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C30H47NO3Si/c1-23(26-19-15-12-16-20-26)31(22-25-17-13-11-14-18-25)27(21-28(32)33-29(3,4)5)24(2)34-35(9,10)30(6,7)8/h11-20,23-24,27H,21-22H2,1-10H3/t23-,24-,27+/m0/s1
InChIKeyBKBMSQJLTUDEQT-NLJOTIRTSA-N
XLogP7.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.80
LogP ≤ 57.76
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 (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
CID 58789289
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 24745913
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 102433112
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate
CID 19350235
tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10069177

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate?
The IUPAC name of tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate (CID 24745405) is tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate?
The canonical SMILES for tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate?
The InChIKey is BKBMSQJLTUDEQT-NLJOTIRTSA-N. The full InChI is InChI=1S/C30H47NO3Si/c1-23(26-19-15-12-16-20-26)31(22-25-17-13-11-14-18-25)27(21-28(32)33-29(3,4)5)24(2)34-35(9,10)30(6,7)8/h11-20,23-24,27H,21-22H2,1-10H3/t23-,24-,27+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate?
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate has a molecular weight of 497.80 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate is sourced from PubChem (CID 24745405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).