3-(3-amino-4-hydroxyphenyl)propanoic acid

C9H11NO3 — CID 2774247

IUPAC3-(3-amino-4-hydroxyphenyl)propanoic acid
SMILESNc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C9H11NO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5,11H,2,4,10H2,(H,12,13)
InChIKeyNAFCORCYCNQCQN-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.99
Rot. Bonds3

About 3-(3-amino-4-hydroxyphenyl)propanoic acid

3-(3-amino-4-hydroxyphenyl)propanoic acid (PubChem CID 2774247) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(3-amino-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-amino-4-hydroxyphenyl)propanoic acid
PubChem CID2774247
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-(3-amino-4-hydroxyphenyl)propanoic acid
SMILESNc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C9H11NO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5,11H,2,4,10H2,(H,12,13)
InChIKeyNAFCORCYCNQCQN-UHFFFAOYSA-N
XLogP0.99
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-(3-amino-4-hydroxyphenyl)propanoic acid (CID 2774247) is 3-(3-amino-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-amino-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-amino-4-hydroxyphenyl)propanoic acid is Nc1cc(CCC(=O)O)ccc1O.
What is the InChIKey of 3-(3-amino-4-hydroxyphenyl)propanoic acid?
The InChIKey is NAFCORCYCNQCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5,11H,2,4,10H2,(H,12,13).
What are the key properties of 3-(3-amino-4-hydroxyphenyl)propanoic acid?
3-(3-amino-4-hydroxyphenyl)propanoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 2774247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).