2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid

C17H18BrNO3S — CID 119254288

IUPAC2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)c1ccc(Br)s1
InChIInChI=1S/C17H18BrNO3S/c1-10(13-8-9-14(18)23-13)15(20)19-12-6-4-11(5-7-12)17(2,3)16(21)22/h4-10H,1-3H3,(H,19,20)(H,21,22)
InChIKeyVJNCYFYHFXGYOS-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.61
Rot. Bonds5

About 2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid

2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid (PubChem CID 119254288) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid
PubChem CID119254288
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)c1ccc(Br)s1
InChIInChI=1S/C17H18BrNO3S/c1-10(13-8-9-14(18)23-13)15(20)19-12-6-4-11(5-7-12)17(2,3)16(21)22/h4-10H,1-3H3,(H,19,20)(H,21,22)
InChIKeyVJNCYFYHFXGYOS-UHFFFAOYSA-N
XLogP4.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid
CID 120688065
2-(5-bromothiophen-2-yl)propanehydrazide
CID 116843844
2-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-methylpropanoic acid
CID 104903758
2-[4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 119253867
2-methyl-2-[4-(2-methylpropylcarbamoylamino)phenyl]propanoic acid
CID 80555855
2-methyl-2-[4-(2-phenylmethoxypropanoylamino)phenyl]propanoic acid
CID 119253847
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(5-bromothiophen-2-yl)propanamide;hydrochloride
CID 119599253
2-methyl-2-[4-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]phenyl]propanoic acid
CID 120528728
2-[4-[[2-hydroxypropyl(methyl)carbamoyl]amino]phenyl]-2-methylpropanoic acid
CID 80549715
2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid
CID 80548980
2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid
CID 80554677
2-(5-bromothiophen-2-yl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507663

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid (CID 119254288) is 2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid is CC(C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)c1ccc(Br)s1.
What is the InChIKey of 2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid?
The InChIKey is VJNCYFYHFXGYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-10(13-8-9-14(18)23-13)15(20)19-12-6-4-11(5-7-12)17(2,3)16(21)22/h4-10H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid?
2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid has a molecular weight of 396.31 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 119254288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).