tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate

C35H53NO3Si — CID 135033432

IUPACtert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate
SMILESC=CC[C@H](C(=O)OC(C)(C)C)[C@H]([C@@H](CC=C)O[Si](CC)(CC)CC)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C35H53NO3Si/c1-10-21-31(34(37)38-35(7,8)9)33(32(22-11-2)39-40(12-3,13-4)14-5)36(27-29-23-17-15-18-24-29)28(6)30-25-19-16-20-26-30/h10-11,15-20,23-26,28,31-33H,1-2,12-14,21-22,27H2,3-9H3/t28-,31-,32+,33+/m0/s1
InChIKeyMOVQKPZZSHLSKB-OYUXKOKYSA-N
MW563.90 g/mol
LogP9.12
Rot. Bonds17

About tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate

tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate (PubChem CID 135033432) has the molecular formula C35H53NO3Si and a molecular weight of 563.90 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate
PubChem CID135033432
Molecular FormulaC35H53NO3Si
Molecular Weight563.90 g/mol
Exact Mass563.38
IUPAC Nametert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate
SMILESC=CC[C@H](C(=O)OC(C)(C)C)[C@H]([C@@H](CC=C)O[Si](CC)(CC)CC)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C35H53NO3Si/c1-10-21-31(34(37)38-35(7,8)9)33(32(22-11-2)39-40(12-3,13-4)14-5)36(27-29-23-17-15-18-24-29)28(6)30-25-19-16-20-26-30/h10-11,15-20,23-26,28,31-33H,1-2,12-14,21-22,27H2,3-9H3/t28-,31-,32+,33+/m0/s1
InChIKeyMOVQKPZZSHLSKB-OYUXKOKYSA-N
XLogP9.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.90
LogP ≤ 59.12
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'}

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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
cis-tert-butyl (1R,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10407376
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
(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
tert-butyl (1S,2Z,8R)-8-[benzyl-[(1R)-1-phenylethyl]amino]cyclooct-2-ene-1-carboxylate
CID 25231587
tert-butyl (3R)-3-[benzyl(trimethylsilyl)amino]-3-phenylpropanoate
CID 101235684
tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate
CID 101242018
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate?
The IUPAC name of tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate (CID 135033432) is tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate.
What is the SMILES notation for tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate?
The canonical SMILES for tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate is C=CC[C@H](C(=O)OC(C)(C)C)[C@H]([C@@H](CC=C)O[Si](CC)(CC)CC)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate?
The InChIKey is MOVQKPZZSHLSKB-OYUXKOKYSA-N. The full InChI is InChI=1S/C35H53NO3Si/c1-10-21-31(34(37)38-35(7,8)9)33(32(22-11-2)39-40(12-3,13-4)14-5)36(27-29-23-17-15-18-24-29)28(6)30-25-19-16-20-26-30/h10-11,15-20,23-26,28,31-33H,1-2,12-14,21-22,27H2,3-9H3/t28-,31-,32+,33+/m0/s1.
What are the key properties of tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate?
tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate has a molecular weight of 563.90 g/mol, XLogP of 9.12, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate is sourced from PubChem (CID 135033432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).