2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid

C9H12N2O4 — CID 175693527

IUPAC2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
SMILESCC(NCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C9H12N2O4/c1-6(9(14)15)10-4-5-11-7(12)2-3-8(11)13/h2-3,6,10H,4-5H2,1H3,(H,14,15)
InChIKeyFSKCNHMKERHYTR-UHFFFAOYSA-N
MW212.21 g/mol
LogP-1.03
Rot. Bonds5

About 2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid

2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid (PubChem CID 175693527) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
PubChem CID175693527
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
SMILESCC(NCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C9H12N2O4/c1-6(9(14)15)10-4-5-11-7(12)2-3-8(11)13/h2-3,6,10H,4-5H2,1H3,(H,14,15)
InChIKeyFSKCNHMKERHYTR-UHFFFAOYSA-N
XLogP-1.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethylamino]propanoic acid
CID 83195068
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-methylpropanamide
CID 118088116
2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
CID 135272526
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
CID 175412635
(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 162720753
5-(2,5-dioxopyrrol-1-yl)-2-methylpentanoic acid
CID 104683053
2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 155586146
2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 175366002
(2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 155444740
3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
CID 90457244
1-[3-(2-hydroxyethyl)-5-(propan-2-ylamino)-3-[2-(propan-2-ylamino)ethyl]pentyl]pyrrole-2,5-dione
CID 168747549

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid?
The IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid (CID 175693527) is 2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid is CC(NCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid?
The InChIKey is FSKCNHMKERHYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6(9(14)15)10-4-5-11-7(12)2-3-8(11)13/h2-3,6,10H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid?
2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid has a molecular weight of 212.21 g/mol, XLogP of -1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid is sourced from PubChem (CID 175693527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).