2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid

C13H13NO6 — CID 174909051

IUPAC2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)C=Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C13H13NO6/c15-9-3-1-2-8(6-9)4-5-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)
InChIKeyLBHTXBYXDUEHBQ-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.45
Rot. Bonds6

About 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid

2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid (PubChem CID 174909051) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
PubChem CID174909051
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)C=Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C13H13NO6/c15-9-3-1-2-8(6-9)4-5-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)
InChIKeyLBHTXBYXDUEHBQ-UHFFFAOYSA-N
XLogP0.45
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic 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

(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43387222
(2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid
CID 146540368
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid?
The IUPAC name of 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid (CID 174909051) is 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid.
What is the SMILES notation for 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid?
The canonical SMILES for 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid is O=C(O)CC(NC(=O)C=Cc1cccc(O)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid?
The InChIKey is LBHTXBYXDUEHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c15-9-3-1-2-8(6-9)4-5-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20).
What are the key properties of 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid?
2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid has a molecular weight of 279.25 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid is sourced from PubChem (CID 174909051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).