3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid

C21H23NO4 — CID 53264038

IUPAC3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCCOc1ccccc1/C=C/C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO4/c1-2-14-26-19-11-7-6-10-17(19)12-13-20(23)22-18(21(24)25)15-16-8-4-3-5-9-16/h3-13,18H,2,14-15H2,1H3,(H,22,23)(H,24,25)/b13-12+
InChIKeyWWWSENWUXPWKBH-OUKQBFOZSA-N
MW353.42 g/mol
LogP3.30
Rot. Bonds9

About 3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid

3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 53264038) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID53264038
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCCOc1ccccc1/C=C/C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO4/c1-2-14-26-19-11-7-6-10-17(19)12-13-20(23)22-18(21(24)25)15-16-8-4-3-5-9-16/h3-13,18H,2,14-15H2,1H3,(H,22,23)(H,24,25)/b13-12+
InChIKeyWWWSENWUXPWKBH-OUKQBFOZSA-N
XLogP3.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 43877540
2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81084653
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632
(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
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 53264049
(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 53264038) is 3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid is CCCOc1ccccc1/C=C/C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is WWWSENWUXPWKBH-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-14-26-19-11-7-6-10-17(19)12-13-20(23)22-18(21(24)25)15-16-8-4-3-5-9-16/h3-13,18H,2,14-15H2,1H3,(H,22,23)(H,24,25)/b13-12+.
What are the key properties of 3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid?
3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 53264038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).