4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid

C14H16N2O5 — CID 24691672

IUPAC4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(/C=C/C(=O)NC(CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C14H16N2O5/c1-21-10-5-2-9(3-6-10)4-7-13(18)16-11(14(19)20)8-12(15)17/h2-7,11H,8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/b7-4+
InChIKeyLQYVUGJAOJZJCC-QPJJXVBHSA-N
MW292.29 g/mol
LogP0.15
Rot. Bonds7

About 4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid

4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 24691672) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
PubChem CID24691672
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(/C=C/C(=O)NC(CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C14H16N2O5/c1-21-10-5-2-9(3-6-10)4-7-13(18)16-11(14(19)20)8-12(15)17/h2-7,11H,8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/b7-4+
InChIKeyLQYVUGJAOJZJCC-QPJJXVBHSA-N
XLogP0.15
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
CID 150261871
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid (CID 24691672) is 4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid is COc1ccc(/C=C/C(=O)NC(CC(N)=O)C(=O)O)cc1.
What is the InChIKey of 4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is LQYVUGJAOJZJCC-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-10-5-2-9(3-6-10)4-7-13(18)16-11(14(19)20)8-12(15)17/h2-7,11H,8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/b7-4+.
What are the key properties of 4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 24691672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).