2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid

C14H20N2O5 — CID 154942809

IUPAC2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid
SMILESCC1=C(C)C(=O)N(CC(=O)N(C)C(C(=O)O)C(C)C)C1=O
InChIInChI=1S/C14H20N2O5/c1-7(2)11(14(20)21)15(5)10(17)6-16-12(18)8(3)9(4)13(16)19/h7,11H,6H2,1-5H3,(H,20,21)
InChIKeyANXCBLWEQDVJOZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.26
Rot. Bonds5

About 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid

2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid (PubChem CID 154942809) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid
PubChem CID154942809
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid
SMILESCC1=C(C)C(=O)N(CC(=O)N(C)C(C(=O)O)C(C)C)C1=O
InChIInChI=1S/C14H20N2O5/c1-7(2)11(14(20)21)15(5)10(17)6-16-12(18)8(3)9(4)13(16)19/h7,11H,6H2,1-5H3,(H,20,21)
InChIKeyANXCBLWEQDVJOZ-UHFFFAOYSA-N
XLogP0.26
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid (CID 154942809) is 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid is CC1=C(C)C(=O)N(CC(=O)N(C)C(C(=O)O)C(C)C)C1=O.
What is the InChIKey of 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is ANXCBLWEQDVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-7(2)11(14(20)21)15(5)10(17)6-16-12(18)8(3)9(4)13(16)19/h7,11H,6H2,1-5H3,(H,20,21).
What are the key properties of 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid?
2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 154942809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).