2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid

C10H11NO4 — CID 70558626

IUPAC2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid
SMILESC=CC(N)(C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H11NO4/c1-2-10(11,9(14)15)6-3-4-7(12)8(13)5-6/h2-5,12-13H,1,11H2,(H,14,15)
InChIKeySKUOIUOHYACAMB-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.52
Rot. Bonds3

About 2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid

2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid (PubChem CID 70558626) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid
PubChem CID70558626
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid
SMILESC=CC(N)(C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H11NO4/c1-2-10(11,9(14)15)6-3-4-7(12)8(13)5-6/h2-5,12-13H,1,11H2,(H,14,15)
InChIKeySKUOIUOHYACAMB-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dihydroxyphenyl)-diphenylmethyl]benzene-1,2-diol
CID 59253853
4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid
CID 175435134
2-amino-2-(3-fluoro-4-hydroxyphenyl)propanoic acid
CID 55272926
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
4-tert-butylbenzene-1,2-diol;phenol
CID 160621546
(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid
CID 70547377
4-(1-amino-1-cyclopropylethyl)benzene-1,2-diol
CID 83830379
azanium;4-tert-butylbenzene-1,2-diol;oxido(dioxo)vanadium
CID 87380509
2-hydroxy-5-tritylbenzoic acid;zinc
CID 70592363
prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 67635917
2-amino-2-ethenylpropanedioic acid
CID 55285950

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid?
The IUPAC name of 2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid (CID 70558626) is 2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid.
What is the SMILES notation for 2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid?
The canonical SMILES for 2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid is C=CC(N)(C(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid?
The InChIKey is SKUOIUOHYACAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-10(11,9(14)15)6-3-4-7(12)8(13)5-6/h2-5,12-13H,1,11H2,(H,14,15).
What are the key properties of 2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid?
2-amino-2-(3,4-dihydroxyphenyl)but-3-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-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid is sourced from PubChem (CID 70558626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).