3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid

C13H15N3O3 — CID 117407039

IUPAC3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
SMILESCn1ccn(-c2ccccc2C(CN)C(=O)O)c1=O
InChIInChI=1S/C13H15N3O3/c1-15-6-7-16(13(15)19)11-5-3-2-4-9(11)10(8-14)12(17)18/h2-7,10H,8,14H2,1H3,(H,17,18)
InChIKeyHEZNHTXVUPFDIR-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.30
Rot. Bonds4

About 3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid

3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid (PubChem CID 117407039) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
PubChem CID117407039
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
SMILESCn1ccn(-c2ccccc2C(CN)C(=O)O)c1=O
InChIInChI=1S/C13H15N3O3/c1-15-6-7-16(13(15)19)11-5-3-2-4-9(11)10(8-14)12(17)18/h2-7,10H,8,14H2,1H3,(H,17,18)
InChIKeyHEZNHTXVUPFDIR-UHFFFAOYSA-N
XLogP0.30
TPSA90.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid
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3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid (CID 117407039) is 3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid is Cn1ccn(-c2ccccc2C(CN)C(=O)O)c1=O.
What is the InChIKey of 3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid?
The InChIKey is HEZNHTXVUPFDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-15-6-7-16(13(15)19)11-5-3-2-4-9(11)10(8-14)12(17)18/h2-7,10H,8,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid?
3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117407039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).