(E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid

C40H63NO6Si2 — CID 101237238

IUPAC(E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](/C=C/[C@H](C[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H63NO6Si2/c1-27(2)24-35(41-38(44)45-26-34-32-20-16-14-18-30(32)31-19-15-17-21-33(31)34)36(47-49(12,13)40(7,8)9)23-22-29(25-28(3)37(42)43)46-48(10,11)39(4,5)6/h14-23,27-29,34-36H,24-26H2,1-13H3,(H,41,44)(H,42,43)/b23-22+/t28-,29+,35-,36-/m0/s1
InChIKeyFKNNZZUUZQUDFH-OXQHMXOGSA-N
MW710.12 g/mol
LogP10.39
Rot. Bonds15

About (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid

(E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid (PubChem CID 101237238) has the molecular formula C40H63NO6Si2 and a molecular weight of 710.12 g/mol. Its IUPAC name is (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid.

Molecular Properties

Compound Name(E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid
PubChem CID101237238
Molecular FormulaC40H63NO6Si2
Molecular Weight710.12 g/mol
Exact Mass709.42
IUPAC Name(E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](/C=C/[C@H](C[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H63NO6Si2/c1-27(2)24-35(41-38(44)45-26-34-32-20-16-14-18-30(32)31-19-15-17-21-33(31)34)36(47-49(12,13)40(7,8)9)23-22-29(25-28(3)37(42)43)46-48(10,11)39(4,5)6/h14-23,27-29,34-36H,24-26H2,1-13H3,(H,41,44)(H,42,43)/b23-22+/t28-,29+,35-,36-/m0/s1
InChIKeyFKNNZZUUZQUDFH-OXQHMXOGSA-N
XLogP10.39
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.12
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid with MolForge

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Related Compounds

(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 59669456
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
CID 102313420
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 16743318
tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate
CID 75365719
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R,4S)-2-tert-butyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 95048681
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,7,7-trimethyloctanoic acid
CID 170881764

Frequently Asked Questions

What is the IUPAC name of (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid?
The IUPAC name of (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid (CID 101237238) is (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid.
What is the SMILES notation for (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid?
The canonical SMILES for (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](/C=C/[C@H](C[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid?
The InChIKey is FKNNZZUUZQUDFH-OXQHMXOGSA-N. The full InChI is InChI=1S/C40H63NO6Si2/c1-27(2)24-35(41-38(44)45-26-34-32-20-16-14-18-30(32)31-19-15-17-21-33(31)34)36(47-49(12,13)40(7,8)9)23-22-29(25-28(3)37(42)43)46-48(10,11)39(4,5)6/h14-23,27-29,34-36H,24-26H2,1-13H3,(H,41,44)(H,42,43)/b23-22+/t28-,29+,35-,36-/m0/s1.
What are the key properties of (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid?
(E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid has a molecular weight of 710.12 g/mol, XLogP of 10.39, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid is sourced from PubChem (CID 101237238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).