2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

C20H21NO5 — CID 102534632

IUPAC2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(/C=C/C(=O)NC(Cc2ccccc2)C(=O)O)c(OC)c1
InChIInChI=1S/C20H21NO5/c1-25-16-10-8-15(18(13-16)26-2)9-11-19(22)21-17(20(23)24)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,22)(H,23,24)/b11-9+
InChIKeySTTOWKJZSOECNS-PKNBQFBNSA-N
MW355.39 g/mol
LogP2.53
Rot. Bonds8

About 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 102534632) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID102534632
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(/C=C/C(=O)NC(Cc2ccccc2)C(=O)O)c(OC)c1
InChIInChI=1S/C20H21NO5/c1-25-16-10-8-15(18(13-16)26-2)9-11-19(22)21-17(20(23)24)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,22)(H,23,24)/b11-9+
InChIKeySTTOWKJZSOECNS-PKNBQFBNSA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic 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

2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 82043566
(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92920815
(2S)-2-[3-(2,4-difluorophenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 86655515
(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 45112021
3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 53264038
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582
ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 43877540
(E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid
CID 102068214
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 102534632) is 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is COc1ccc(/C=C/C(=O)NC(Cc2ccccc2)C(=O)O)c(OC)c1.
What is the InChIKey of 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is STTOWKJZSOECNS-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21NO5/c1-25-16-10-8-15(18(13-16)26-2)9-11-19(22)21-17(20(23)24)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,22)(H,23,24)/b11-9+.
What are the key properties of 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 102534632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).