3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid

C11H14BrNO3S — CID 119228438

IUPAC3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Cc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H14BrNO3S/c1-7(11(15)16)6-13(2)10(14)5-8-3-4-9(12)17-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyWWGCQVBTEOXLGV-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.23
Rot. Bonds5

About 3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid

3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119228438) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
PubChem CID119228438
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Cc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H14BrNO3S/c1-7(11(15)16)6-13(2)10(14)5-8-3-4-9(12)17-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyWWGCQVBTEOXLGV-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminopropan-2-yl)-2-(5-bromothiophen-2-yl)-N-methylacetamide;hydrochloride
CID 119585249
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
CID 62638904
4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
CID 60997090
2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541133
(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
CID 122111592
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497542
3-amino-N-[(5-bromothiophen-2-yl)methyl]-N-methylbutanamide;hydrochloride
CID 119688978
4-amino-N-[(5-bromothiophen-2-yl)methyl]-N-methylpentanamide
CID 115156744
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
(2S)-2-[(5-bromothiophen-2-yl)methoxy]propanoic acid
CID 104875968

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid (CID 119228438) is 3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Cc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is WWGCQVBTEOXLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-7(11(15)16)6-13(2)10(14)5-8-3-4-9(12)17-8/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid?
3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 320.21 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).