3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid

C9H11NO4 — CID 91302219

IUPAC3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(O)c1NO
InChIInChI=1S/C9H11NO4/c11-7-3-1-2-6(9(7)10-14)4-5-8(12)13/h1-3,10-11,14H,4-5H2,(H,12,13)
InChIKeyJKZYSPQKWVEROM-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.21
Rot. Bonds4

About 3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid

3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid (PubChem CID 91302219) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid
PubChem CID91302219
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(O)c1NO
InChIInChI=1S/C9H11NO4/c11-7-3-1-2-6(9(7)10-14)4-5-8(12)13/h1-3,10-11,14H,4-5H2,(H,12,13)
InChIKeyJKZYSPQKWVEROM-UHFFFAOYSA-N
XLogP1.21
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-3-hydroxyphenyl)propanoic acid
CID 131073372
3-(3-chloro-2-hydroxyphenyl)propanoic acid
CID 54416196
3-(2-acetamido-3-methoxyphenyl)propanoic acid
CID 105498839
3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid
CID 22492834
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid
CID 68521040
3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid
CID 117197851
3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid
CID 84690441
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
3-(2,3-dichloro-4-hydroxyphenyl)propanoic acid
CID 123409299

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid (CID 91302219) is 3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid is O=C(O)CCc1cccc(O)c1NO.
What is the InChIKey of 3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid?
The InChIKey is JKZYSPQKWVEROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-7-3-1-2-6(9(7)10-14)4-5-8(12)13/h1-3,10-11,14H,4-5H2,(H,12,13).
What are the key properties of 3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid?
3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid is sourced from PubChem (CID 91302219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).