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

C13H14BrNO3 — CID 76953453

IUPAC3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C=Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-9(13(17)18)8-15-12(16)7-4-10-2-5-11(14)6-3-10/h2-7,9H,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyFRAVLQZEONXJKY-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.30
Rot. Bonds5

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

3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid (PubChem CID 76953453) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
PubChem CID76953453
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C=Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-9(13(17)18)8-15-12(16)7-4-10-2-5-11(14)6-3-10/h2-7,9H,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyFRAVLQZEONXJKY-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.30
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-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953514
(E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 113258550
(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834475
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161
3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994748
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid
CID 106108058
(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115627994

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid (CID 76953453) is 3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid is CC(CNC(=O)C=Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid?
The InChIKey is FRAVLQZEONXJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-9(13(17)18)8-15-12(16)7-4-10-2-5-11(14)6-3-10/h2-7,9H,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid?
3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid has a molecular weight of 312.16 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 76953453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).