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

C10H11NO4 — CID 70558627

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

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

2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid (PubChem CID 70558627) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid
PubChem CID70558627
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid
SMILESNC(C=Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H11NO4/c11-7(10(14)15)3-1-6-2-4-8(12)9(13)5-6/h1-5,7,12-13H,11H2,(H,14,15)
InChIKeyHPHUPRJCTIKCCO-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'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 172807489
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid
CID 135486064
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one
CID 67804979
5-(3,4-dihydroxyphenyl)pent-4-enoic acid
CID 90882623
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid?
The IUPAC name of 2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid (CID 70558627) is 2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid.
What is the SMILES notation for 2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid?
The canonical SMILES for 2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid is NC(C=Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid?
The InChIKey is HPHUPRJCTIKCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c11-7(10(14)15)3-1-6-2-4-8(12)9(13)5-6/h1-5,7,12-13H,11H2,(H,14,15).
What are the key properties of 2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid?
2-amino-4-(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-4-(3,4-dihydroxyphenyl)but-3-enoic acid is sourced from PubChem (CID 70558627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).