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

C15H19NO4 — CID 76953514

IUPAC3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
SMILESCCOc1ccc(C=CC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-3-20-13-7-4-12(5-8-13)6-9-14(17)16-10-11(2)15(18)19/h4-9,11H,3,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQMRVFTCWTORZRN-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.94
Rot. Bonds7

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

3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid (PubChem CID 76953514) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
PubChem CID76953514
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
SMILESCCOc1ccc(C=CC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-3-20-13-7-4-12(5-8-13)6-9-14(17)16-10-11(2)15(18)19/h4-9,11H,3,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQMRVFTCWTORZRN-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953453
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044
N-(2-acetamidoethyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 76857065
(E)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 55337515
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752123
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755203
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 9400445
3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252983

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid (CID 76953514) is 3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid is CCOc1ccc(C=CC(=O)NCC(C)C(=O)O)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid?
The InChIKey is QMRVFTCWTORZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-20-13-7-4-12(5-8-13)6-9-14(17)16-10-11(2)15(18)19/h4-9,11H,3,10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid?
3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 76953514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).