3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid

C16H21NO5 — CID 131846364

IUPAC3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
SMILESCCOc1ccc(C=CC(=O)NCCC(=O)O)cc1OCC
InChIInChI=1S/C16H21NO5/c1-3-21-13-7-5-12(11-14(13)22-4-2)6-8-15(18)17-10-9-16(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLLHYVXPEWMBZFT-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.09
Rot. Bonds9

About 3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid

3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid (PubChem CID 131846364) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
PubChem CID131846364
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
SMILESCCOc1ccc(C=CC(=O)NCCC(=O)O)cc1OCC
InChIInChI=1S/C16H21NO5/c1-3-21-13-7-5-12(11-14(13)22-4-2)6-8-15(18)17-10-9-16(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLLHYVXPEWMBZFT-UHFFFAOYSA-N
XLogP2.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846334
N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 38203835
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
CID 55932798
3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide
CID 71848397
2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534978
N-[2-[[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 33317052
(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92926240
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid?
The IUPAC name of 3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid (CID 131846364) is 3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid?
The canonical SMILES for 3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid is CCOc1ccc(C=CC(=O)NCCC(=O)O)cc1OCC.
What is the InChIKey of 3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid?
The InChIKey is LLHYVXPEWMBZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-21-13-7-5-12(11-14(13)22-4-2)6-8-15(18)17-10-9-16(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid?
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 131846364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).