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

C8H10N2O4 — CID 138578026

IUPAC2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid
SMILESCNCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C8H10N2O4/c1-9-4-5(8(13)14)10-6(11)2-3-7(10)12/h2-3,5,9H,4H2,1H3,(H,13,14)
InChIKeyACIVBEPHYRJXBT-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.42
Rot. Bonds4

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

2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid (PubChem CID 138578026) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid
PubChem CID138578026
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid
SMILESCNCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C8H10N2O4/c1-9-4-5(8(13)14)10-6(11)2-3-7(10)12/h2-3,5,9H,4H2,1H3,(H,13,14)
InChIKeyACIVBEPHYRJXBT-UHFFFAOYSA-N
XLogP-1.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.42
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

Antibiotic A 19009
CID 6439822
3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
CID 6439892
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-(2-aminoacetylamino)propanoic acid
CID 6475735
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-aminopropanoylamino)propanoic acid
CID 6475736
3-[2-(2-Amino-propionylamino)-2-carboxy-ethylcarbamoyl]-acrylic acid, methyl ester
CID 6479614
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479615
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 13875559
Glycyl-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}-L-alanine
CID 13875564
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 44292601
(2R)-2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 44292759
N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid
CID 46926286
L-Ala-3-[[(E)-4-Amino-1,4-dioxo-2-butenyl]amino]-L-Ala-OH
CID 91799061

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid (CID 138578026) is 2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid is CNCC(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid?
The InChIKey is ACIVBEPHYRJXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-9-4-5(8(13)14)10-6(11)2-3-7(10)12/h2-3,5,9H,4H2,1H3,(H,13,14).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid?
2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoic acid has a molecular weight of 198.18 g/mol, XLogP of -1.42, 4 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-(methylamino)propanoic acid is sourced from PubChem (CID 138578026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).