3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid

C16H21NO4 — CID 61007958

IUPAC3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCOc1ccc(/C=C/C(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-3-17(12-11-16(19)20)15(18)10-7-13-5-8-14(9-6-13)21-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)/b10-7+
InChIKeyBPHNFPYHGOQTIG-JXMROGBWSA-N
MW291.35 g/mol
LogP2.42
Rot. Bonds8

About 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid

3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid (PubChem CID 61007958) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid
PubChem CID61007958
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCOc1ccc(/C=C/C(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-3-17(12-11-16(19)20)15(18)10-7-13-5-8-14(9-6-13)21-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)/b10-7+
InChIKeyBPHNFPYHGOQTIG-JXMROGBWSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.42
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-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 61008451
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid
CID 110498642
3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007114
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012497
3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007476
3-[benzyl-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanamide
CID 28642606
(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid
CID 43092174
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 84552732

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid (CID 61007958) is 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid is CCOc1ccc(/C=C/C(=O)N(CC)CCC(=O)O)cc1.
What is the InChIKey of 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The InChIKey is BPHNFPYHGOQTIG-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-17(12-11-16(19)20)15(18)10-7-13-5-8-14(9-6-13)21-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)/b10-7+.
What are the key properties of 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid?
3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61007958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).