3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C14H20N2O6 — CID 90458546

IUPAC3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O6/c1-14(2,3)22-13(21)15(7-6-12(19)20)8-9-16-10(17)4-5-11(16)18/h4-5H,6-9H2,1-3H3,(H,19,20)
InChIKeyMGJAMJWWSBPDPD-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.62
Rot. Bonds6

About 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 90458546) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID90458546
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O6/c1-14(2,3)22-13(21)15(7-6-12(19)20)8-9-16-10(17)4-5-11(16)18/h4-5H,6-9H2,1-3H3,(H,19,20)
InChIKeyMGJAMJWWSBPDPD-UHFFFAOYSA-N
XLogP0.62
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
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 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 90458546) is 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N(CCC(=O)O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is MGJAMJWWSBPDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-14(2,3)22-13(21)15(7-6-12(19)20)8-9-16-10(17)4-5-11(16)18/h4-5H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 312.32 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 90458546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).