deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid

C36H46N2O9 — CID 159832783

IUPACdeuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CC(C)Cc1ccc(C(C)C(=O)ON2C(=O)CCC2=O)cc1.O=C1CCC(=O)N1O.[2H]C#C
InChIInChI=1S/C17H21NO4.C13H18O2.C4H5NO3.C2H2/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(21)22-18-15(19)8-9-16(18)20;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;6-3-1-2-4(7)5(3)8;1-2/h4-7,11-12H,8-10H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15);8H,1-2H2;1-2H/i;;;1D
InChIKeyNNRBDMXHOQYXQQ-PBJKEDEQSA-N
MW651.78 g/mol
LogP5.44
Rot. Bonds9

About deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid

deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 159832783) has the molecular formula C36H46N2O9 and a molecular weight of 651.78 g/mol. Its IUPAC name is deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Namedeuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID159832783
Molecular FormulaC36H46N2O9
Molecular Weight651.78 g/mol
Exact Mass651.33
IUPAC Namedeuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CC(C)Cc1ccc(C(C)C(=O)ON2C(=O)CCC2=O)cc1.O=C1CCC(=O)N1O.[2H]C#C
InChIInChI=1S/C17H21NO4.C13H18O2.C4H5NO3.C2H2/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(21)22-18-15(19)8-9-16(18)20;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;6-3-1-2-4(7)5(3)8;1-2/h4-7,11-12H,8-10H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15);8H,1-2H2;1-2H/i;;;1D
InChIKeyNNRBDMXHOQYXQQ-PBJKEDEQSA-N
XLogP5.44
TPSA158.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.78
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 10518539
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(6-ethylnaphthalen-2-yl)propanoate
CID 155282634
CID 169425922
CID 169425922
2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid
CID 59015002
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
(2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 68525952
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride
CID 70389408
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773

Frequently Asked Questions

What is the IUPAC name of deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 159832783) is deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.CC(C)Cc1ccc(C(C)C(=O)ON2C(=O)CCC2=O)cc1.O=C1CCC(=O)N1O.[2H]C#C.
What is the InChIKey of deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is NNRBDMXHOQYXQQ-PBJKEDEQSA-N. The full InChI is InChI=1S/C17H21NO4.C13H18O2.C4H5NO3.C2H2/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(21)22-18-15(19)8-9-16(18)20;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;6-3-1-2-4(7)5(3)8;1-2/h4-7,11-12H,8-10H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15);8H,1-2H2;1-2H/i;;;1D.
What are the key properties of deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid?
deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 651.78 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 159832783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).