3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid

C15H18BrNO3 — CID 76950198

IUPAC3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C=Cc1ccccc1Br
InChIInChI=1S/C15H18BrNO3/c1-3-17(10-11(2)15(19)20)14(18)9-8-12-6-4-5-7-13(12)16/h4-9,11H,3,10H2,1-2H3,(H,19,20)
InChIKeyUWPYMPAEIVTGJH-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.03
Rot. Bonds6

About 3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid

3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 76950198) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
PubChem CID76950198
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C=Cc1ccccc1Br
InChIInChI=1S/C15H18BrNO3/c1-3-17(10-11(2)15(19)20)14(18)9-8-12-6-4-5-7-13(12)16/h4-9,11H,3,10H2,1-2H3,(H,19,20)
InChIKeyUWPYMPAEIVTGJH-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 51157054
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide
CID 126812125
3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76950177
2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid
CID 82325981
(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
CID 79023956
ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate
CID 61012884
3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid
CID 62827922
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]-1-ethylurea
CID 108905100
3-[ethyl(1-phenylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62854117

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid (CID 76950198) is 3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)C=Cc1ccccc1Br.
What is the InChIKey of 3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is UWPYMPAEIVTGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-3-17(10-11(2)15(19)20)14(18)9-8-12-6-4-5-7-13(12)16/h4-9,11H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 340.22 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 76950198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).