tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate

C19H28N2O5 — CID 118501222

IUPACtert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate
SMILESCN1Cc2ccc(C[C@H](OCCN)[C@@H](O)C(=O)OC(C)(C)C)cc2C1=O
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)16(22)15(25-8-7-20)10-12-5-6-13-11-21(4)17(23)14(13)9-12/h5-6,9,15-16,22H,7-8,10-11,20H2,1-4H3/t15-,16+/m0/s1
InChIKeyCASSZSXUOSWHIH-JKSUJKDBSA-N
MW364.44 g/mol
LogP0.86
Rot. Bonds7

About tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate

tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate (PubChem CID 118501222) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate
PubChem CID118501222
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nametert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate
SMILESCN1Cc2ccc(C[C@H](OCCN)[C@@H](O)C(=O)OC(C)(C)C)cc2C1=O
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)16(22)15(25-8-7-20)10-12-5-6-13-11-21(4)17(23)14(13)9-12/h5-6,9,15-16,22H,7-8,10-11,20H2,1-4H3/t15-,16+/m0/s1
InChIKeyCASSZSXUOSWHIH-JKSUJKDBSA-N
XLogP0.86
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate?
The IUPAC name of tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate (CID 118501222) is tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate is CN1Cc2ccc(C[C@H](OCCN)[C@@H](O)C(=O)OC(C)(C)C)cc2C1=O.
What is the InChIKey of tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate?
The InChIKey is CASSZSXUOSWHIH-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)16(22)15(25-8-7-20)10-12-5-6-13-11-21(4)17(23)14(13)9-12/h5-6,9,15-16,22H,7-8,10-11,20H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate?
tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate has a molecular weight of 364.44 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-(2-aminoethoxy)-2-hydroxy-4-(2-methyl-3-oxo-1H-isoindol-5-yl)butanoate is sourced from PubChem (CID 118501222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).