tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate

C18H28N2O5 — CID 154959832

IUPACtert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate
SMILESCC1=C(C)C(=O)N(CC(=O)N(C)C(C(=O)OC(C)(C)C)C(C)C)C1=O
InChIInChI=1S/C18H28N2O5/c1-10(2)14(17(24)25-18(5,6)7)19(8)13(21)9-20-15(22)11(3)12(4)16(20)23/h10,14H,9H2,1-8H3
InChIKeyWXTREPZNQQUIFR-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.52
Rot. Bonds5

About tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate

tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate (PubChem CID 154959832) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate
PubChem CID154959832
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nametert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate
SMILESCC1=C(C)C(=O)N(CC(=O)N(C)C(C(=O)OC(C)(C)C)C(C)C)C1=O
InChIInChI=1S/C18H28N2O5/c1-10(2)14(17(24)25-18(5,6)7)19(8)13(21)9-20-15(22)11(3)12(4)16(20)23/h10,14H,9H2,1-8H3
InChIKeyWXTREPZNQQUIFR-UHFFFAOYSA-N
XLogP1.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate (CID 154959832) is tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate is CC1=C(C)C(=O)N(CC(=O)N(C)C(C(=O)OC(C)(C)C)C(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate?
The InChIKey is WXTREPZNQQUIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-10(2)14(17(24)25-18(5,6)7)19(8)13(21)9-20-15(22)11(3)12(4)16(20)23/h10,14H,9H2,1-8H3.
What are the key properties of tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate?
tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate has a molecular weight of 352.43 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 154959832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).