4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid

C9H15N3O3 — CID 112546213

IUPAC4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid
SMILESCn1cc(C(N)CCC(=O)O)n(C)c1=O
InChIInChI=1S/C9H15N3O3/c1-11-5-7(12(2)9(11)15)6(10)3-4-8(13)14/h5-6H,3-4,10H2,1-2H3,(H,13,14)
InChIKeyQAOMJGAARUUCJB-UHFFFAOYSA-N
MW213.24 g/mol
LogP-0.41
Rot. Bonds4

About 4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid

4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid (PubChem CID 112546213) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid
PubChem CID112546213
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid
SMILESCn1cc(C(N)CCC(=O)O)n(C)c1=O
InChIInChI=1S/C9H15N3O3/c1-11-5-7(12(2)9(11)15)6(10)3-4-8(13)14/h5-6H,3-4,10H2,1-2H3,(H,13,14)
InChIKeyQAOMJGAARUUCJB-UHFFFAOYSA-N
XLogP-0.41
TPSA90.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid?
The IUPAC name of 4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid (CID 112546213) is 4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid is Cn1cc(C(N)CCC(=O)O)n(C)c1=O.
What is the InChIKey of 4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid?
The InChIKey is QAOMJGAARUUCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-11-5-7(12(2)9(11)15)6(10)3-4-8(13)14/h5-6H,3-4,10H2,1-2H3,(H,13,14).
What are the key properties of 4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid?
4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid has a molecular weight of 213.24 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1,3-dimethyl-2-oxoimidazol-4-yl)butanoic acid is sourced from PubChem (CID 112546213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).