3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid

C13H15N3O3 — CID 117407035

IUPAC3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid
SMILESCc1c[nH]c(=O)n1-c1cccc(C(CN)C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c1-8-7-15-13(19)16(8)10-4-2-3-9(5-10)11(6-14)12(17)18/h2-5,7,11H,6,14H2,1H3,(H,15,19)(H,17,18)
InChIKeyURRVVTHCMIRDLR-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.60
Rot. Bonds4

About 3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid

3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid (PubChem CID 117407035) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid
PubChem CID117407035
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid
SMILESCc1c[nH]c(=O)n1-c1cccc(C(CN)C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c1-8-7-15-13(19)16(8)10-4-2-3-9(5-10)11(6-14)12(17)18/h2-5,7,11H,6,14H2,1H3,(H,15,19)(H,17,18)
InChIKeyURRVVTHCMIRDLR-UHFFFAOYSA-N
XLogP0.60
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one
CID 117370641
3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid
CID 115003805
3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid
CID 117116164
3-(3-methylphenyl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82472009
3-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-phenylbutanamide
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3-amino-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117446398
3-(3-chloro-4-methylphenyl)-4-methyl-1H-imidazol-2-one
CID 81445596
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid
CID 117407033
3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid
CID 117376394
3-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid
CID 117375297
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid (CID 117407035) is 3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid is Cc1c[nH]c(=O)n1-c1cccc(C(CN)C(=O)O)c1.
What is the InChIKey of 3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid?
The InChIKey is URRVVTHCMIRDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-7-15-13(19)16(8)10-4-2-3-9(5-10)11(6-14)12(17)18/h2-5,7,11H,6,14H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid?
3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 117407035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).