(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid

C21H31NO5Si — CID 15817127

IUPAC(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid
SMILESCC(C)[Si](O[C@H](C)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)(C(C)C)C(C)C
InChIInChI=1S/C21H31NO5Si/c1-12(2)28(13(3)4,14(5)6)27-15(7)18(21(25)26)22-19(23)16-10-8-9-11-17(16)20(22)24/h8-15,18H,1-7H3,(H,25,26)/t15-,18+/m1/s1
InChIKeySYZAZMMKLLEFMM-QAPCUYQASA-N
MW405.57 g/mol
LogP4.32
Rot. Bonds8

About (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid

(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid (PubChem CID 15817127) has the molecular formula C21H31NO5Si and a molecular weight of 405.57 g/mol. Its IUPAC name is (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid
PubChem CID15817127
Molecular FormulaC21H31NO5Si
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid
SMILESCC(C)[Si](O[C@H](C)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)(C(C)C)C(C)C
InChIInChI=1S/C21H31NO5Si/c1-12(2)28(13(3)4,14(5)6)27-15(7)18(21(25)26)22-19(23)16-10-8-9-11-17(16)20(22)24/h8-15,18H,1-7H3,(H,25,26)/t15-,18+/m1/s1
InChIKeySYZAZMMKLLEFMM-QAPCUYQASA-N
XLogP4.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate
CID 140522504
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
5-(1,3-dioxoisoindol-2-yl)hexanoic acid
CID 15847422

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid?
The IUPAC name of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid (CID 15817127) is (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid is CC(C)[Si](O[C@H](C)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)(C(C)C)C(C)C.
What is the InChIKey of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid?
The InChIKey is SYZAZMMKLLEFMM-QAPCUYQASA-N. The full InChI is InChI=1S/C21H31NO5Si/c1-12(2)28(13(3)4,14(5)6)27-15(7)18(21(25)26)22-19(23)16-10-8-9-11-17(16)20(22)24/h8-15,18H,1-7H3,(H,25,26)/t15-,18+/m1/s1.
What are the key properties of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid?
(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid has a molecular weight of 405.57 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid is sourced from PubChem (CID 15817127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).