2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid

C17H23NO4S — CID 108766867

IUPAC2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid
SMILESCCOc1ccc(/C=C/C(=O)NC(CCSCC)C(=O)O)cc1
InChIInChI=1S/C17H23NO4S/c1-3-22-14-8-5-13(6-9-14)7-10-16(19)18-15(17(20)21)11-12-23-4-2/h5-10,15H,3-4,11-12H2,1-2H3,(H,18,19)(H,20,21)/b10-7+
InChIKeyQVXXBQQXSHXUEO-JXMROGBWSA-N
MW337.44 g/mol
LogP2.81
Rot. Bonds10

About 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid

2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid (PubChem CID 108766867) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid
PubChem CID108766867
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid
SMILESCCOc1ccc(/C=C/C(=O)NC(CCSCC)C(=O)O)cc1
InChIInChI=1S/C17H23NO4S/c1-3-22-14-8-5-13(6-9-14)7-10-16(19)18-15(17(20)21)11-12-23-4-2/h5-10,15H,3-4,11-12H2,1-2H3,(H,18,19)(H,20,21)/b10-7+
InChIKeyQVXXBQQXSHXUEO-JXMROGBWSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.81
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

(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755203
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953514
(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 92923334
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752123
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252983
2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid (CID 108766867) is 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid is CCOc1ccc(/C=C/C(=O)NC(CCSCC)C(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is QVXXBQQXSHXUEO-JXMROGBWSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-22-14-8-5-13(6-9-14)7-10-16(19)18-15(17(20)21)11-12-23-4-2/h5-10,15H,3-4,11-12H2,1-2H3,(H,18,19)(H,20,21)/b10-7+.
What are the key properties of 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid?
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 337.44 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108766867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).