tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate

C32H49NO3Si — CID 135032782

IUPACtert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
SMILESC=CC[C@@H](O[Si](CC)(CC)CC)[C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C32H49NO3Si/c1-9-19-30(36-37(10-2,11-3)12-4)29(24-31(34)35-32(6,7)8)33(25-27-20-15-13-16-21-27)26(5)28-22-17-14-18-23-28/h9,13-18,20-23,26,29-30H,1,10-12,19,24-25H2,2-8H3/t26-,29+,30-/m1/s1
InChIKeyVFDORRUOIZGKMF-JJZPZGAKSA-N
MW523.83 g/mol
LogP8.32
Rot. Bonds15

About tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate

tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate (PubChem CID 135032782) has the molecular formula C32H49NO3Si and a molecular weight of 523.83 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
PubChem CID135032782
Molecular FormulaC32H49NO3Si
Molecular Weight523.83 g/mol
Exact Mass523.35
IUPAC Nametert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
SMILESC=CC[C@@H](O[Si](CC)(CC)CC)[C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C32H49NO3Si/c1-9-19-30(36-37(10-2,11-3)12-4)29(24-31(34)35-32(6,7)8)33(25-27-20-15-13-16-21-27)26(5)28-22-17-14-18-23-28/h9,13-18,20-23,26,29-30H,1,10-12,19,24-25H2,2-8H3/t26-,29+,30-/m1/s1
InChIKeyVFDORRUOIZGKMF-JJZPZGAKSA-N
XLogP8.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.83
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate with MolForge

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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)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 10716471
(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one
CID 11785238
tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate
CID 24745407
methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate
CID 24754732
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 50936683
tert-butyl (3R)-3-[benzyl(trimethylsilyl)amino]-3-phenylpropanoate
CID 101235684
tert-butyl (1S,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate
CID 102234824
(3r)-3-[[(1r)-1-Phenylethyl]-2-propen-1-ylamino]-6-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-hexa noic acid methyl ester
CID 129823321
(3s)-3-[[(1r)-1-Phenylethyl]-2-hydroxy-ethylamino]-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-butanoic acid methyl ester
CID 129823332
(3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one
CID 132542794

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate?
The IUPAC name of tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate (CID 135032782) is tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate?
The canonical SMILES for tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate is C=CC[C@@H](O[Si](CC)(CC)CC)[C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate?
The InChIKey is VFDORRUOIZGKMF-JJZPZGAKSA-N. The full InChI is InChI=1S/C32H49NO3Si/c1-9-19-30(36-37(10-2,11-3)12-4)29(24-31(34)35-32(6,7)8)33(25-27-20-15-13-16-21-27)26(5)28-22-17-14-18-23-28/h9,13-18,20-23,26,29-30H,1,10-12,19,24-25H2,2-8H3/t26-,29+,30-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate?
tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate has a molecular weight of 523.83 g/mol, XLogP of 8.32, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate is sourced from PubChem (CID 135032782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).