2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid

C9H13N3O4 — CID 80579282

IUPAC2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1ccn(C)c1=O)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-6(13)10-7(8(14)15)5-12-4-3-11(2)9(12)16/h3-4,7H,5H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyRXAYDYNTUBCFTH-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.22
Rot. Bonds4

About 2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid

2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid (PubChem CID 80579282) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid
PubChem CID80579282
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1ccn(C)c1=O)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-6(13)10-7(8(14)15)5-12-4-3-11(2)9(12)16/h3-4,7H,5H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyRXAYDYNTUBCFTH-UHFFFAOYSA-N
XLogP-1.22
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid (CID 80579282) is 2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid is CC(=O)NC(Cn1ccn(C)c1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid?
The InChIKey is RXAYDYNTUBCFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-6(13)10-7(8(14)15)5-12-4-3-11(2)9(12)16/h3-4,7H,5H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid?
2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid has a molecular weight of 227.22 g/mol, XLogP of -1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-methyl-2-oxoimidazol-1-yl)propanoic acid is sourced from PubChem (CID 80579282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).