3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid

C20H21NO5 — CID 21037054

IUPAC3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid
SMILESCOc1ccc(CO)cc1/C=C/C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H21NO5/c1-26-18-9-4-15(13-22)12-16(18)6-10-19(23)21-17-7-2-14(3-8-17)5-11-20(24)25/h2-4,6-10,12,22H,5,11,13H2,1H3,(H,21,23)(H,24,25)/b10-6+
InChIKeyPMDZSAOINQWMPG-UXBLZVDNSA-N
MW355.39 g/mol
LogP2.86
Rot. Bonds8

About 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid

3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid (PubChem CID 21037054) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid
PubChem CID21037054
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid
SMILESCOc1ccc(CO)cc1/C=C/C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H21NO5/c1-26-18-9-4-15(13-22)12-16(18)6-10-19(23)21-17-7-2-14(3-8-17)5-11-20(24)25/h2-4,6-10,12,22H,5,11,13H2,1H3,(H,21,23)(H,24,25)/b10-6+
InChIKeyPMDZSAOINQWMPG-UXBLZVDNSA-N
XLogP2.86
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic 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-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 10568068
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 155521354
(E)-3-(2-methoxy-5-methylphenyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 134062957
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-N-phenyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8713738
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 46518249
3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252525
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410
(E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 30779967
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid (CID 21037054) is 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid is COc1ccc(CO)cc1/C=C/C(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid?
The InChIKey is PMDZSAOINQWMPG-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H21NO5/c1-26-18-9-4-15(13-22)12-16(18)6-10-19(23)21-17-7-2-14(3-8-17)5-11-20(24)25/h2-4,6-10,12,22H,5,11,13H2,1H3,(H,21,23)(H,24,25)/b10-6+.
What are the key properties of 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid?
3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 21037054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).