2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

C10H11NO4 — CID 78137091

IUPAC2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESNCC(=Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H11NO4/c11-5-7(10(14)15)3-6-1-2-8(12)9(13)4-6/h1-4,12-13H,5,11H2,(H,14,15)
InChIKeyULBPXXFUYCIMLZ-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.52
Rot. Bonds3

About 2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (PubChem CID 78137091) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
PubChem CID78137091
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESNCC(=Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H11NO4/c11-5-7(10(14)15)3-6-1-2-8(12)9(13)4-6/h1-4,12-13H,5,11H2,(H,14,15)
InChIKeyULBPXXFUYCIMLZ-UHFFFAOYSA-N
XLogP0.52
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CID 78137091) is 2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is NCC(=Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The InChIKey is ULBPXXFUYCIMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c11-5-7(10(14)15)3-6-1-2-8(12)9(13)4-6/h1-4,12-13H,5,11H2,(H,14,15).
What are the key properties of 2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 78137091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).