4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid

C14H15NO5 — CID 71325831

IUPAC4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
SMILESCOC(=O)CC(NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H15NO5/c1-20-13(17)9-11(14(18)19)15-12(16)8-7-10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,15,16)(H,18,19)
InChIKeyJNQTVRZYSJRWMU-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.83
Rot. Bonds6

About 4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid

4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid (PubChem CID 71325831) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
PubChem CID71325831
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
SMILESCOC(=O)CC(NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H15NO5/c1-20-13(17)9-11(14(18)19)15-12(16)8-7-10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,15,16)(H,18,19)
InChIKeyJNQTVRZYSJRWMU-UHFFFAOYSA-N
XLogP0.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate
CID 71407706
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate
CID 10091361
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
2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
CID 174909051
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid?
The IUPAC name of 4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid (CID 71325831) is 4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for 4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid?
The canonical SMILES for 4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid is COC(=O)CC(NC(=O)C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid?
The InChIKey is JNQTVRZYSJRWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-20-13(17)9-11(14(18)19)15-12(16)8-7-10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid?
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 71325831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).