2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate

C34H45NO7SSi — CID 25105117

IUPAC2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate
SMILESCC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C34H45NO7SSi/c1-23(2)32(35-34(39)41-22-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30)33(38)42-25(13-11-12-19-43-24(3)36)21-31(37)40-18-20-44(4,5)6/h7-11,13-17,23,25,30,32H,12,18-22H2,1-6H3,(H,35,39)/b13-11+/t25-,32+/m1/s1
InChIKeyUZEDRLGHLLTISA-VBAKOUPKSA-N
MW639.89 g/mol
LogP6.96
Rot. Bonds15

About 2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate

2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate (PubChem CID 25105117) has the molecular formula C34H45NO7SSi and a molecular weight of 639.89 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate
PubChem CID25105117
Molecular FormulaC34H45NO7SSi
Molecular Weight639.89 g/mol
Exact Mass639.27
IUPAC Name2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate
SMILESCC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C34H45NO7SSi/c1-23(2)32(35-34(39)41-22-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30)33(38)42-25(13-11-12-19-43-24(3)36)21-31(37)40-18-20-44(4,5)6/h7-11,13-17,23,25,30,32H,12,18-22H2,1-6H3,(H,35,39)/b13-11+/t25-,32+/m1/s1
InChIKeyUZEDRLGHLLTISA-VBAKOUPKSA-N
XLogP6.96
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.89
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate
CID 25058652
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-hydroxy-7-octanoylsulfanylhept-4-enoate
CID 161137990
7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid
CID 123328066
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 161429126
2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 25150562
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
[(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
CID 160517731
[(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 154397677
(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid
CID 70236471
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate
CID 23597232

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate?
The IUPAC name of 2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate (CID 25105117) is 2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate is CC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of 2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate?
The InChIKey is UZEDRLGHLLTISA-VBAKOUPKSA-N. The full InChI is InChI=1S/C34H45NO7SSi/c1-23(2)32(35-34(39)41-22-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30)33(38)42-25(13-11-12-19-43-24(3)36)21-31(37)40-18-20-44(4,5)6/h7-11,13-17,23,25,30,32H,12,18-22H2,1-6H3,(H,35,39)/b13-11+/t25-,32+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate?
2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate has a molecular weight of 639.89 g/mol, XLogP of 6.96, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate is sourced from PubChem (CID 25105117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).