3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid

C16H21NO3 — CID 76906001

IUPAC3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(NC(=O)C(C)(C)C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-11(17-15(20)16(2,3)4)13-8-5-12(6-9-13)7-10-14(18)19/h5-11H,1-4H3,(H,17,20)(H,18,19)
InChIKeyIZNXMAFPVHWIFJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.01
Rot. Bonds4

About 3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid

3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 76906001) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID76906001
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(NC(=O)C(C)(C)C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-11(17-15(20)16(2,3)4)13-8-5-12(6-9-13)7-10-14(18)19/h5-11H,1-4H3,(H,17,20)(H,18,19)
InChIKeyIZNXMAFPVHWIFJ-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.01
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-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906064
2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 4252554
3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid
CID 77021756
(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 83150230
(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 109375021
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111
3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76953568
3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77045146
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 28576987
(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
CID 70367764
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 114812640

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid (CID 76906001) is 3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid is CC(NC(=O)C(C)(C)C)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is IZNXMAFPVHWIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(17-15(20)16(2,3)4)13-8-5-12(6-9-13)7-10-14(18)19/h5-11H,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid?
3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).