2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid

C10H14N2O4 — CID 139538220

IUPAC2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid
SMILESCC(C)NCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H14N2O4/c1-6(2)11-5-7(10(15)16)12-8(13)3-4-9(12)14/h3-4,6-7,11H,5H2,1-2H3,(H,15,16)
InChIKeyMIVJLBVWKZAMKF-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.64
Rot. Bonds5

About 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid

2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid (PubChem CID 139538220) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid
PubChem CID139538220
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid
SMILESCC(C)NCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H14N2O4/c1-6(2)11-5-7(10(15)16)12-8(13)3-4-9(12)14/h3-4,6-7,11H,5H2,1-2H3,(H,15,16)
InChIKeyMIVJLBVWKZAMKF-UHFFFAOYSA-N
XLogP-0.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
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-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid (CID 139538220) is 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid is CC(C)NCC(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid?
The InChIKey is MIVJLBVWKZAMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6(2)11-5-7(10(15)16)12-8(13)3-4-9(12)14/h3-4,6-7,11H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid?
2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 139538220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).