3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid

C14H17NO4 — CID 81077123

IUPAC3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOCC(NC(=O)/C=C/c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-10-3-5-11(6-4-10)7-8-13(16)15-12(9-19-2)14(17)18/h3-8,12H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-7+
InChIKeyBVNWOAMAKWNZSL-BQYQJAHWSA-N
MW263.29 g/mol
LogP1.22
Rot. Bonds6

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

3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 81077123) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID81077123
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOCC(NC(=O)/C=C/c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-10-3-5-11(6-4-10)7-8-13(16)15-12(9-19-2)14(17)18/h3-8,12H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-7+
InChIKeyBVNWOAMAKWNZSL-BQYQJAHWSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81080270
(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 70423548
3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81084982
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184
(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 92923334
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid (CID 81077123) is 3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid is COCC(NC(=O)/C=C/c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is BVNWOAMAKWNZSL-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10-3-5-11(6-4-10)7-8-13(16)15-12(9-19-2)14(17)18/h3-8,12H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-7+.
What are the key properties of 3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid?
3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 81077123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).