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

C17H23NO3 — CID 76953568

IUPAC3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)C(=O)NC(C)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-5-17(3,4)16(21)18-12(2)14-8-6-7-13(11-14)9-10-15(19)20/h6-12H,5H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyIBTROYBTSRYOCM-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.40
Rot. Bonds6

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

3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 76953568) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID76953568
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)C(=O)NC(C)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-5-17(3,4)16(21)18-12(2)14-8-6-7-13(11-14)9-10-15(19)20/h6-12H,5H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyIBTROYBTSRYOCM-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907436
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76946936
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906001
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072853
3-[3-[(2,2-dimethylbutanoylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76953560
3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907581
3-chloro-2,2-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81360770

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid (CID 76953568) is 3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid is CCC(C)(C)C(=O)NC(C)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is IBTROYBTSRYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-17(3,4)16(21)18-12(2)14-8-6-7-13(11-14)9-10-15(19)20/h6-12H,5H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid?
3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76953568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).