(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid

C23H36BNO6Si — CID 150071899

IUPAC(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid
SMILESCC1(C)OB(c2ccc3c(c2)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)C3)OC1(C)C
InChIInChI=1S/C23H36BNO6Si/c1-21(2,3)32(8,9)29-14-18(20(27)28)25-13-15-10-11-16(12-17(15)19(25)26)24-30-22(4,5)23(6,7)31-24/h10-12,18H,13-14H2,1-9H3,(H,27,28)/t18-/m0/s1
InChIKeyDPLPHUKEUJJMBT-SFHVURJKSA-N
MW461.44 g/mol
LogP3.42
Rot. Bonds6

About (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid

(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid (PubChem CID 150071899) has the molecular formula C23H36BNO6Si and a molecular weight of 461.44 g/mol. Its IUPAC name is (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid
PubChem CID150071899
Molecular FormulaC23H36BNO6Si
Molecular Weight461.44 g/mol
Exact Mass461.24
IUPAC Name(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid
SMILESCC1(C)OB(c2ccc3c(c2)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)C3)OC1(C)C
InChIInChI=1S/C23H36BNO6Si/c1-21(2,3)32(8,9)29-14-18(20(27)28)25-13-15-10-11-16(12-17(15)19(25)26)24-30-22(4,5)23(6,7)31-24/h10-12,18H,13-14H2,1-9H3,(H,27,28)/t18-/m0/s1
InChIKeyDPLPHUKEUJJMBT-SFHVURJKSA-N
XLogP3.42
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid?
The IUPAC name of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid (CID 150071899) is (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid?
The canonical SMILES for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid is CC1(C)OB(c2ccc3c(c2)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)C3)OC1(C)C.
What is the InChIKey of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid?
The InChIKey is DPLPHUKEUJJMBT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36BNO6Si/c1-21(2,3)32(8,9)29-14-18(20(27)28)25-13-15-10-11-16(12-17(15)19(25)26)24-30-22(4,5)23(6,7)31-24/h10-12,18H,13-14H2,1-9H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid?
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid has a molecular weight of 461.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid is sourced from PubChem (CID 150071899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).