3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid

C15H19NO4 — CID 76946936

IUPAC3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCOCCC(=O)NC(C)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-11(16-14(17)8-9-20-2)13-5-3-4-12(10-13)6-7-15(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOQTACQYRIBYEIE-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.00
Rot. Bonds7

About 3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid

3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 76946936) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID76946936
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCOCCC(=O)NC(C)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-11(16-14(17)8-9-20-2)13-5-3-4-12(10-13)6-7-15(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOQTACQYRIBYEIE-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
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-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907436
3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 54971578
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76953568
3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid
CID 67628017
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340549
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072853

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid (CID 76946936) is 3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid is COCCC(=O)NC(C)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is OQTACQYRIBYEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(16-14(17)8-9-20-2)13-5-3-4-12(10-13)6-7-15(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid?
3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76946936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).