3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid

C13H12N2O6 — CID 61070986

IUPAC3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(O)c(O)c1)C(=O)O)c1ccno1
InChIInChI=1S/C13H12N2O6/c16-9-2-1-7(6-10(9)17)5-8(13(19)20)15-12(18)11-3-4-14-21-11/h1-4,6,8,16-17H,5H2,(H,15,18)(H,19,20)
InChIKeyKUGXIKBYLRPUCL-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.51
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid

3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid (PubChem CID 61070986) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid
PubChem CID61070986
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(O)c(O)c1)C(=O)O)c1ccno1
InChIInChI=1S/C13H12N2O6/c16-9-2-1-7(6-10(9)17)5-8(13(19)20)15-12(18)11-3-4-14-21-11/h1-4,6,8,16-17H,5H2,(H,15,18)(H,19,20)
InChIKeyKUGXIKBYLRPUCL-UHFFFAOYSA-N
XLogP0.51
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
4-amino-2-(1,2-oxazole-5-carbonylamino)-4-oxobutanoic acid
CID 43209858
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
CID 143522252
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
CID 103018424

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid (CID 61070986) is 3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid is O=C(NC(Cc1ccc(O)c(O)c1)C(=O)O)c1ccno1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid?
The InChIKey is KUGXIKBYLRPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c16-9-2-1-7(6-10(9)17)5-8(13(19)20)15-12(18)11-3-4-14-21-11/h1-4,6,8,16-17H,5H2,(H,15,18)(H,19,20).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid?
3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid has a molecular weight of 292.25 g/mol, XLogP of 0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid is sourced from PubChem (CID 61070986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).