tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

C17H22N2O6 — CID 145070446

IUPACtert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(O)(C(N)=O)N1Cc2c(O)cccc2C1=O
InChIInChI=1S/C17H22N2O6/c1-16(2,3)25-13(21)7-8-17(24,15(18)23)19-9-11-10(14(19)22)5-4-6-12(11)20/h4-6,20,24H,7-9H2,1-3H3,(H2,18,23)
InChIKeyADGMMINBGFBGLB-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.64
Rot. Bonds5

About tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (PubChem CID 145070446) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
PubChem CID145070446
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Nametert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(O)(C(N)=O)N1Cc2c(O)cccc2C1=O
InChIInChI=1S/C17H22N2O6/c1-16(2,3)25-13(21)7-8-17(24,15(18)23)19-9-11-10(14(19)22)5-4-6-12(11)20/h4-6,20,24H,7-9H2,1-3H3,(H2,18,23)
InChIKeyADGMMINBGFBGLB-UHFFFAOYSA-N
XLogP0.64
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (CID 145070446) is tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is CC(C)(C)OC(=O)CCC(O)(C(N)=O)N1Cc2c(O)cccc2C1=O.
What is the InChIKey of tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The InChIKey is ADGMMINBGFBGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-16(2,3)25-13(21)7-8-17(24,15(18)23)19-9-11-10(14(19)22)5-4-6-12(11)20/h4-6,20,24H,7-9H2,1-3H3,(H2,18,23).
What are the key properties of tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate has a molecular weight of 350.37 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 145070446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).