3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid

C14H16BrNO3 — CID 81368161

IUPAC3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)/C=C/c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H16BrNO3/c1-14(2,13(18)19)9-16-12(17)8-5-10-3-6-11(15)7-4-10/h3-8H,9H2,1-2H3,(H,16,17)(H,18,19)/b8-5+
InChIKeyDTUIBDQBQBMGIA-VMPITWQZSA-N
MW326.19 g/mol
LogP2.69
Rot. Bonds5

About 3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid

3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 81368161) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID81368161
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)/C=C/c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H16BrNO3/c1-14(2,13(18)19)9-16-12(17)8-5-10-3-6-11(15)7-4-10/h3-8H,9H2,1-2H3,(H,16,17)(H,18,19)/b8-5+
InChIKeyDTUIBDQBQBMGIA-VMPITWQZSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.69
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-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 115427323
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
CID 113462676
3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953453
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-3-(4-bromophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide
CID 43064134
(E)-3-(4-bromophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
CID 103933346
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115627994
(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834475
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid (CID 81368161) is 3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)/C=C/c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is DTUIBDQBQBMGIA-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-14(2,13(18)19)9-16-12(17)8-5-10-3-6-11(15)7-4-10/h3-8H,9H2,1-2H3,(H,16,17)(H,18,19)/b8-5+.
What are the key properties of 3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81368161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).