3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid

C19H25NO5 — CID 126789602

IUPAC3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
SMILESCOc1ccc(C)cc1C=CC(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C19H25NO5/c1-14-3-5-17(24-2)15(13-14)4-6-18(21)20(10-7-19(22)23)16-8-11-25-12-9-16/h3-6,13,16H,7-12H2,1-2H3,(H,22,23)
InChIKeySUQAZXISAYJDNA-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.50
Rot. Bonds7

About 3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid

3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid (PubChem CID 126789602) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
PubChem CID126789602
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
SMILESCOc1ccc(C)cc1C=CC(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C19H25NO5/c1-14-3-5-17(24-2)15(13-14)4-6-18(21)20(10-7-19(22)23)16-8-11-25-12-9-16/h3-6,13,16H,7-12H2,1-2H3,(H,22,23)
InChIKeySUQAZXISAYJDNA-UHFFFAOYSA-N
XLogP2.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126778173
3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126781002
2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 132967853
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012752
(E)-N-cyclopropyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9210143
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
2-[[2-(2-methoxy-4-methylphenoxy)acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211212
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43242065
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930560
2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 129009136
2-[[(Z)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 132968436

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid (CID 126789602) is 3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid is COc1ccc(C)cc1C=CC(=O)N(CCC(=O)O)C1CCOCC1.
What is the InChIKey of 3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The InChIKey is SUQAZXISAYJDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-14-3-5-17(24-2)15(13-14)4-6-18(21)20(10-7-19(22)23)16-8-11-25-12-9-16/h3-6,13,16H,7-12H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid has a molecular weight of 347.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 126789602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).