methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate

C20H20N2O4 — CID 170631434

IUPACmethyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2cc(-c3ccccc3)ccc2C1=O
InChIInChI=1S/C20H20N2O4/c1-26-18(23)10-9-17(19(21)24)22-12-15-11-14(7-8-16(15)20(22)25)13-5-3-2-4-6-13/h2-8,11,17H,9-10,12H2,1H3,(H2,21,24)
InChIKeyMFMLNAFMBHWCKY-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.12
Rot. Bonds6

About methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate

methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate (PubChem CID 170631434) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
PubChem CID170631434
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2cc(-c3ccccc3)ccc2C1=O
InChIInChI=1S/C20H20N2O4/c1-26-18(23)10-9-17(19(21)24)22-12-15-11-14(7-8-16(15)20(22)25)13-5-3-2-4-6-13/h2-8,11,17H,9-10,12H2,1H3,(H2,21,24)
InChIKeyMFMLNAFMBHWCKY-UHFFFAOYSA-N
XLogP2.12
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate?
The IUPAC name of methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate (CID 170631434) is methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate.
What is the SMILES notation for methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate?
The canonical SMILES for methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate is COC(=O)CCC(C(N)=O)N1Cc2cc(-c3ccccc3)ccc2C1=O.
What is the InChIKey of methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate?
The InChIKey is MFMLNAFMBHWCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-26-18(23)10-9-17(19(21)24)22-12-15-11-14(7-8-16(15)20(22)25)13-5-3-2-4-6-13/h2-8,11,17H,9-10,12H2,1H3,(H2,21,24).
What are the key properties of methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate?
methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate has a molecular weight of 352.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate is sourced from PubChem (CID 170631434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).