3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid

C15H19NO5 — CID 81084982

IUPAC3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOCC(NC(=O)/C=C/c1cc(C)ccc1OC)C(=O)O
InChIInChI=1S/C15H19NO5/c1-10-4-6-13(21-3)11(8-10)5-7-14(17)16-12(9-20-2)15(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b7-5+
InChIKeyPWYWOEXCMNUAQE-FNORWQNLSA-N
MW293.32 g/mol
LogP1.23
Rot. Bonds7

About 3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid

3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 81084982) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID81084982
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOCC(NC(=O)/C=C/c1cc(C)ccc1OC)C(=O)O
InChIInChI=1S/C15H19NO5/c1-10-4-6-13(21-3)11(8-10)5-7-14(17)16-12(9-20-2)15(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b7-5+
InChIKeyPWYWOEXCMNUAQE-FNORWQNLSA-N
XLogP1.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.23
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

3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200
3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43242065
3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077123
2-methoxy-3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 106108090
(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750365
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid
CID 79790035
2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81084653
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81080270

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid (CID 81084982) is 3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid is COCC(NC(=O)/C=C/c1cc(C)ccc1OC)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is PWYWOEXCMNUAQE-FNORWQNLSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10-4-6-13(21-3)11(8-10)5-7-14(17)16-12(9-20-2)15(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b7-5+.
What are the key properties of 3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid?
3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.23, 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-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 81084982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).