4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid

C15H19NO4 — CID 74868297

IUPAC4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
SMILESCCOc1ccc(C=CC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-2-20-13-8-5-12(6-9-13)7-10-14(17)16-11-3-4-15(18)19/h5-10H,2-4,11H2,1H3,(H,16,17)(H,18,19)
InChIKeyVWPYNEKEZXXSAQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.08
Rot. Bonds8

About 4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid

4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid (PubChem CID 74868297) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
PubChem CID74868297
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
SMILESCCOc1ccc(C=CC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-2-20-13-8-5-12(6-9-13)7-10-14(17)16-11-3-4-15(18)19/h5-10H,2-4,11H2,1H3,(H,16,17)(H,18,19)
InChIKeyVWPYNEKEZXXSAQ-UHFFFAOYSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846324
N-[3-(dimethylamino)propyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 78781263
N-(2-acetamidoethyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 76857065
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846334
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
N-[2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 32969433
3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953514
(E)-3-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9392326
2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873636
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid
CID 91942717

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid?
The IUPAC name of 4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid (CID 74868297) is 4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid is CCOc1ccc(C=CC(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid?
The InChIKey is VWPYNEKEZXXSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-20-13-8-5-12(6-9-13)7-10-14(17)16-11-3-4-15(18)19/h5-10H,2-4,11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid?
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 74868297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).