3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

C15H19NO4 — CID 61008451

IUPAC3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H19NO4/c1-3-16(11-10-15(18)19)14(17)9-6-12-4-7-13(20-2)8-5-12/h4-9H,3,10-11H2,1-2H3,(H,18,19)/b9-6+
InChIKeyONIJALCARLGUBG-RMKNXTFCSA-N
MW277.32 g/mol
LogP2.03
Rot. Bonds7

About 3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 61008451) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID61008451
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H19NO4/c1-3-16(11-10-15(18)19)14(17)9-6-12-4-7-13(20-2)8-5-12/h4-9H,3,10-11H2,1-2H3,(H,18,19)/b9-6+
InChIKeyONIJALCARLGUBG-RMKNXTFCSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007958
3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007114
3-(4-methoxyphenyl)-N,N-dipropylprop-2-enamide
CID 3500968
3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid
CID 110498642
3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007476
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
(E)-N-ethyl-3-(4-methoxyphenyl)-N-(2-sulfanylpropyl)prop-2-enamide
CID 146661377
(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276098
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 84552732
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 61008451) is 3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of 3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is ONIJALCARLGUBG-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-16(11-10-15(18)19)14(17)9-6-12-4-7-13(20-2)8-5-12/h4-9H,3,10-11H2,1-2H3,(H,18,19)/b9-6+.
What are the key properties of 3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 61008451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).