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

C8H13N3O3 — CID 112545863

IUPAC3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid
SMILESCn1cc(C(CN)C(=O)O)n(C)c1=O
InChIInChI=1S/C8H13N3O3/c1-10-4-6(11(2)8(10)14)5(3-9)7(12)13/h4-5H,3,9H2,1-2H3,(H,12,13)
InChIKeyPDAYMKSRLCWWTP-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.15
Rot. Bonds3

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

3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid (PubChem CID 112545863) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid
PubChem CID112545863
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid
SMILESCn1cc(C(CN)C(=O)O)n(C)c1=O
InChIInChI=1S/C8H13N3O3/c1-10-4-6(11(2)8(10)14)5(3-9)7(12)13/h4-5H,3,9H2,1-2H3,(H,12,13)
InChIKeyPDAYMKSRLCWWTP-UHFFFAOYSA-N
XLogP-1.15
TPSA90.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid?
The IUPAC name of 3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid (CID 112545863) is 3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid is Cn1cc(C(CN)C(=O)O)n(C)c1=O.
What is the InChIKey of 3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid?
The InChIKey is PDAYMKSRLCWWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-10-4-6(11(2)8(10)14)5(3-9)7(12)13/h4-5H,3,9H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid?
3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid has a molecular weight of 199.21 g/mol, XLogP of -1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid is sourced from PubChem (CID 112545863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).