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

C10H14N2O4 — CID 166923508

IUPAC2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid
SMILESCCCNCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H14N2O4/c1-2-5-11-6-7(10(15)16)12-8(13)3-4-9(12)14/h3-4,7,11H,2,5-6H2,1H3,(H,15,16)
InChIKeyLOVMLFZZXMYPLR-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.64
Rot. Bonds6

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

2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid (PubChem CID 166923508) 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-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid
PubChem CID166923508
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid
SMILESCCCNCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H14N2O4/c1-2-5-11-6-7(10(15)16)12-8(13)3-4-9(12)14/h3-4,7,11H,2,5-6H2,1H3,(H,15,16)
InChIKeyLOVMLFZZXMYPLR-UHFFFAOYSA-N
XLogP-0.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(propylamino)propanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid (CID 166923508) is 2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid is CCCNCC(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid?
The InChIKey is LOVMLFZZXMYPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-5-11-6-7(10(15)16)12-8(13)3-4-9(12)14/h3-4,7,11H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid?
2-(2,5-dioxopyrrol-1-yl)-3-(propylamino)propanoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.64, 6 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-(propylamino)propanoic acid is sourced from PubChem (CID 166923508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).