tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate

C22H23NO5 — CID 58412810

IUPACtert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](C(=O)OC(C)(C)C)N1C(=O)c2ccc(-c3ccccc3)cc2C1=O
InChIInChI=1S/C22H23NO5/c1-13(24)18(21(27)28-22(2,3)4)23-19(25)16-11-10-15(12-17(16)20(23)26)14-8-6-5-7-9-14/h5-13,18,24H,1-4H3/t13-,18+/m1/s1
InChIKeyLCTFDQNLKORKNQ-ACJLOTCBSA-N
MW381.43 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate

tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate (PubChem CID 58412810) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate
PubChem CID58412810
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nametert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](C(=O)OC(C)(C)C)N1C(=O)c2ccc(-c3ccccc3)cc2C1=O
InChIInChI=1S/C22H23NO5/c1-13(24)18(21(27)28-22(2,3)4)23-19(25)16-11-10-15(12-17(16)20(23)26)14-8-6-5-7-9-14/h5-13,18,24H,1-4H3/t13-,18+/m1/s1
InChIKeyLCTFDQNLKORKNQ-ACJLOTCBSA-N
XLogP3.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate?
The IUPAC name of tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate (CID 58412810) is tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate is C[C@@H](O)[C@@H](C(=O)OC(C)(C)C)N1C(=O)c2ccc(-c3ccccc3)cc2C1=O.
What is the InChIKey of tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate?
The InChIKey is LCTFDQNLKORKNQ-ACJLOTCBSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13(24)18(21(27)28-22(2,3)4)23-19(25)16-11-10-15(12-17(16)20(23)26)14-8-6-5-7-9-14/h5-13,18,24H,1-4H3/t13-,18+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate?
tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate has a molecular weight of 381.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate is sourced from PubChem (CID 58412810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).