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

C15H19NO4 — CID 131846324

IUPAC4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
SMILESCCOc1cccc(C=CC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-2-20-13-6-3-5-12(11-13)8-9-14(17)16-10-4-7-15(18)19/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,16,17)(H,18,19)
InChIKeyHDWOKUXDLYQCOM-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.08
Rot. Bonds8

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

4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid (PubChem CID 131846324) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
PubChem CID131846324
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
SMILESCCOc1cccc(C=CC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-2-20-13-6-3-5-12(11-13)8-9-14(17)16-10-4-7-15(18)19/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,16,17)(H,18,19)
InChIKeyHDWOKUXDLYQCOM-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-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846334
4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
CID 74868291
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92919830
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9022525
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
N-(2-acetamidoethyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 76857065
6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
CID 60872975

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid?
The IUPAC name of 4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid (CID 131846324) is 4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid?
The canonical SMILES for 4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid is CCOc1cccc(C=CC(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid?
The InChIKey is HDWOKUXDLYQCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-20-13-6-3-5-12(11-13)8-9-14(17)16-10-4-7-15(18)19/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid?
4-[3-(3-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-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 131846324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).