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

C12H20N2O4 — CID 155689431

IUPAC2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane
SMILESCC.CC(C)NCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H14N2O4.C2H6/c1-6(2)11-5-7(10(15)16)12-8(13)3-4-9(12)14;1-2/h3-4,6-7,11H,5H2,1-2H3,(H,15,16);1-2H3
InChIKeyGGRZLJBILCLUAK-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.39
Rot. Bonds5

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

2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane (PubChem CID 155689431) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane
PubChem CID155689431
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane
SMILESCC.CC(C)NCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H14N2O4.C2H6/c1-6(2)11-5-7(10(15)16)12-8(13)3-4-9(12)14;1-2/h3-4,6-7,11H,5H2,1-2H3,(H,15,16);1-2H3
InChIKeyGGRZLJBILCLUAK-UHFFFAOYSA-N
XLogP0.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.39
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
dapdiamide A
CID 45380223
3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
CID 6439892
Dapdiamide D
CID 45379390
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
FMDP-Ala
CID 6475744
2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479303
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane (CID 155689431) is 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane is CC.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;ethane?
The InChIKey is GGRZLJBILCLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4.C2H6/c1-6(2)11-5-7(10(15)16)12-8(13)3-4-9(12)14;1-2/h3-4,6-7,11H,5H2,1-2H3,(H,15,16);1-2H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane?
2-(2,5-dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane has a molecular weight of 256.30 g/mol, XLogP of 0.39, 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;ethane is sourced from PubChem (CID 155689431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).