3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid

C13H15NO5 — CID 58271511

IUPAC3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NC(C(=O)O)C(C)c1ccc(O)c(O)c1
InChIInChI=1S/C13H15NO5/c1-3-11(17)14-12(13(18)19)7(2)8-4-5-9(15)10(16)6-8/h3-7,12,15-16H,1H2,2H3,(H,14,17)(H,18,19)
InChIKeyPQMXYILFFJDOGU-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.96
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid

3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid (PubChem CID 58271511) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid
PubChem CID58271511
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NC(C(=O)O)C(C)c1ccc(O)c(O)c1
InChIInChI=1S/C13H15NO5/c1-3-11(17)14-12(13(18)19)7(2)8-4-5-9(15)10(16)6-8/h3-7,12,15-16H,1H2,2H3,(H,14,17)(H,18,19)
InChIKeyPQMXYILFFJDOGU-UHFFFAOYSA-N
XLogP0.96
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.96
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'}

Analyze 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
CID 130618463
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid
CID 163585625
N-[(1S)-1-(3,5-difluorophenyl)ethyl]prop-2-enamide
CID 167781770
4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol
CID 83908050
2-acetamido-3-phenylbutanoic acid
CID 14036079
N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 101382734
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid
CID 20647414
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid (CID 58271511) is 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid is C=CC(=O)NC(C(=O)O)C(C)c1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid?
The InChIKey is PQMXYILFFJDOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-11(17)14-12(13(18)19)7(2)8-4-5-9(15)10(16)6-8/h3-7,12,15-16H,1H2,2H3,(H,14,17)(H,18,19).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid?
3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 58271511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).