3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid

C15H15N3O6 — CID 120613834

IUPAC3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid
SMILESCN1C(=O)C(=O)N(CC(=O)Nc2cccc(CCC(=O)O)c2)C1=O
InChIInChI=1S/C15H15N3O6/c1-17-13(22)14(23)18(15(17)24)8-11(19)16-10-4-2-3-9(7-10)5-6-12(20)21/h2-4,7H,5-6,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyIYURJXNKQFSZBI-UHFFFAOYSA-N
MW333.30 g/mol
LogP0.06
Rot. Bonds6

About 3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid

3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid (PubChem CID 120613834) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid
PubChem CID120613834
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid
SMILESCN1C(=O)C(=O)N(CC(=O)Nc2cccc(CCC(=O)O)c2)C1=O
InChIInChI=1S/C15H15N3O6/c1-17-13(22)14(23)18(15(17)24)8-11(19)16-10-4-2-3-9(7-10)5-6-12(20)21/h2-4,7H,5-6,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyIYURJXNKQFSZBI-UHFFFAOYSA-N
XLogP0.06
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]propanoic acid
CID 120613759
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3-ethylphenyl)acetamide
CID 7819549
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3-chlorophenyl)acetamide
CID 7819933
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid
CID 120613865
3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125
3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
CID 115339440

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid (CID 120613834) is 3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid is CN1C(=O)C(=O)N(CC(=O)Nc2cccc(CCC(=O)O)c2)C1=O.
What is the InChIKey of 3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is IYURJXNKQFSZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-17-13(22)14(23)18(15(17)24)8-11(19)16-10-4-2-3-9(7-10)5-6-12(20)21/h2-4,7H,5-6,8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid?
3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 333.30 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120613834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).