2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid

C9H12N2O5 — CID 114898685

IUPAC2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC1CC(=O)N(C)C1=O
InChIInChI=1S/C9H12N2O5/c1-4(9(15)16)7(13)10-5-3-6(12)11(2)8(5)14/h4-5H,3H2,1-2H3,(H,10,13)(H,15,16)
InChIKeyJEIGWUKXEWBZCL-UHFFFAOYSA-N
MW228.20 g/mol
LogP-1.42
Rot. Bonds3

About 2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid

2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid (PubChem CID 114898685) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid
PubChem CID114898685
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC1CC(=O)N(C)C1=O
InChIInChI=1S/C9H12N2O5/c1-4(9(15)16)7(13)10-5-3-6(12)11(2)8(5)14/h4-5H,3H2,1-2H3,(H,10,13)(H,15,16)
InChIKeyJEIGWUKXEWBZCL-UHFFFAOYSA-N
XLogP-1.42
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]propanoic acid
CID 43638674
3-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)butanamide
CID 58708342
1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea
CID 116509145
2-cyclopropyl-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]acetic acid
CID 62695032
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxamide
CID 116656505
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
1-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81163344
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285619
(2R,4R)-4-hydroxy-1-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79014069
5-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]furan-3-carboxylic acid
CID 104607694
1-cyclopentyl-1-methyl-3-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]urea
CID 164638967
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605482

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid (CID 114898685) is 2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)NC1CC(=O)N(C)C1=O.
What is the InChIKey of 2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid?
The InChIKey is JEIGWUKXEWBZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-4(9(15)16)7(13)10-5-3-6(12)11(2)8(5)14/h4-5H,3H2,1-2H3,(H,10,13)(H,15,16).
What are the key properties of 2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid?
2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid has a molecular weight of 228.20 g/mol, XLogP of -1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 114898685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).