(2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid

C19H29BrO5Si — CID 58075981

IUPAC(2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C19H29BrO5Si/c1-7-24-18(23)16(25-26(5,6)19(2,3)4)15(17(21)22)12-13-8-10-14(20)11-9-13/h8-11,15-16H,7,12H2,1-6H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyIQGKGEYPODTZKO-CVEARBPZSA-N
MW445.43 g/mol
LogP4.65
Rot. Bonds8

About (2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid

(2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid (PubChem CID 58075981) has the molecular formula C19H29BrO5Si and a molecular weight of 445.43 g/mol. Its IUPAC name is (2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid
PubChem CID58075981
Molecular FormulaC19H29BrO5Si
Molecular Weight445.43 g/mol
Exact Mass444.10
IUPAC Name(2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C19H29BrO5Si/c1-7-24-18(23)16(25-26(5,6)19(2,3)4)15(17(21)22)12-13-8-10-14(20)11-9-13/h8-11,15-16H,7,12H2,1-6H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyIQGKGEYPODTZKO-CVEARBPZSA-N
XLogP4.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid (CID 58075981) is (2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid is CCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid?
The InChIKey is IQGKGEYPODTZKO-CVEARBPZSA-N. The full InChI is InChI=1S/C19H29BrO5Si/c1-7-24-18(23)16(25-26(5,6)19(2,3)4)15(17(21)22)12-13-8-10-14(20)11-9-13/h8-11,15-16H,7,12H2,1-6H3,(H,21,22)/t15-,16+/m1/s1.
What are the key properties of (2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid?
(2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid has a molecular weight of 445.43 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 58075981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).