(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid

C22H25NO5 — CID 70423548

IUPAC(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOCCOc1ccc(C[C@H](NC(=O)/C=C/c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C22H25NO5/c1-16-3-5-17(6-4-16)9-12-21(24)23-20(22(25)26)15-18-7-10-19(11-8-18)28-14-13-27-2/h3-12,20H,13-15H2,1-2H3,(H,23,24)(H,25,26)/b12-9+/t20-/m0/s1
InChIKeyHSMLHMNDWKPTDE-JTPHSUOKSA-N
MW383.44 g/mol
LogP2.85
Rot. Bonds10

About (2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid

(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 70423548) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID70423548
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOCCOc1ccc(C[C@H](NC(=O)/C=C/c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C22H25NO5/c1-16-3-5-17(6-4-16)9-12-21(24)23-20(22(25)26)15-18-7-10-19(11-8-18)28-14-13-27-2/h3-12,20H,13-15H2,1-2H3,(H,23,24)(H,25,26)/b12-9+/t20-/m0/s1
InChIKeyHSMLHMNDWKPTDE-JTPHSUOKSA-N
XLogP2.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077123
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
(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
2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81080270
(E)-3-(4-methoxyphenyl)-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-enamide
CID 132651003
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid (CID 70423548) is (2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid is COCCOc1ccc(C[C@H](NC(=O)/C=C/c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is HSMLHMNDWKPTDE-JTPHSUOKSA-N. The full InChI is InChI=1S/C22H25NO5/c1-16-3-5-17(6-4-16)9-12-21(24)23-20(22(25)26)15-18-7-10-19(11-8-18)28-14-13-27-2/h3-12,20H,13-15H2,1-2H3,(H,23,24)(H,25,26)/b12-9+/t20-/m0/s1.
What are the key properties of (2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 383.44 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 70423548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).