3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

C14H17NO5 — CID 81077200

IUPAC3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOCC(NC(=O)/C=C/c1ccccc1OC)C(=O)O
InChIInChI=1S/C14H17NO5/c1-19-9-11(14(17)18)15-13(16)8-7-10-5-3-4-6-12(10)20-2/h3-8,11H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-7+
InChIKeyVFBIRTUJODRHGE-BQYQJAHWSA-N
MW279.29 g/mol
LogP0.92
Rot. Bonds7

About 3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 81077200) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID81077200
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOCC(NC(=O)/C=C/c1ccccc1OC)C(=O)O
InChIInChI=1S/C14H17NO5/c1-19-9-11(14(17)18)15-13(16)8-7-10-5-3-4-6-12(10)20-2/h3-8,11H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-7+
InChIKeyVFBIRTUJODRHGE-BQYQJAHWSA-N
XLogP0.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.92
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

2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81084653
3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81084982
(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011008
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 110001866
ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 43877540
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid
CID 81085473
3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 103153296
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618934
(E)-3-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618935
3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 53264038
(E)-3-(2-methoxyphenyl)-N-[(2R)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 40648014
3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077123

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 81077200) is 3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is COCC(NC(=O)/C=C/c1ccccc1OC)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is VFBIRTUJODRHGE-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-9-11(14(17)18)15-13(16)8-7-10-5-3-4-6-12(10)20-2/h3-8,11H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-7+.
What are the key properties of 3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 81077200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).