4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid

C18H33NO6Si — CID 88883436

IUPAC4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid
SMILESC/C=C/[C@@H](OC(=O)CCC(=O)O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(C)=O
InChIInChI=1S/C18H33NO6Si/c1-8-9-15(25-17(23)11-10-16(21)22)14(19-13(2)20)12-24-26(6,7)18(3,4)5/h8-9,14-15H,10-12H2,1-7H3,(H,19,20)(H,21,22)/b9-8+/t14-,15+/m0/s1
InChIKeyZSGBGRZRYLPUMY-MATWNZDUSA-N
MW387.55 g/mol
LogP2.87
Rot. Bonds10

About 4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid

4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid (PubChem CID 88883436) has the molecular formula C18H33NO6Si and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid
PubChem CID88883436
Molecular FormulaC18H33NO6Si
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid
SMILESC/C=C/[C@@H](OC(=O)CCC(=O)O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(C)=O
InChIInChI=1S/C18H33NO6Si/c1-8-9-15(25-17(23)11-10-16(21)22)14(19-13(2)20)12-24-26(6,7)18(3,4)5/h8-9,14-15H,10-12H2,1-7H3,(H,19,20)(H,21,22)/b9-8+/t14-,15+/m0/s1
InChIKeyZSGBGRZRYLPUMY-MATWNZDUSA-N
XLogP2.87
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid (CID 88883436) is 4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid is C/C=C/[C@@H](OC(=O)CCC(=O)O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(C)=O.
What is the InChIKey of 4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is ZSGBGRZRYLPUMY-MATWNZDUSA-N. The full InChI is InChI=1S/C18H33NO6Si/c1-8-9-15(25-17(23)11-10-16(21)22)14(19-13(2)20)12-24-26(6,7)18(3,4)5/h8-9,14-15H,10-12H2,1-7H3,(H,19,20)(H,21,22)/b9-8+/t14-,15+/m0/s1.
What are the key properties of 4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid?
4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 387.55 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,2S,3R)-2-acetamido-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 88883436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).