5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid

C12H18BrNO2S — CID 65278580

IUPAC5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid
SMILESCc1cc(Br)c(C(N)CC(C)(C)CC(=O)O)s1
InChIInChI=1S/C12H18BrNO2S/c1-7-4-8(13)11(17-7)9(14)5-12(2,3)6-10(15)16/h4,9H,5-6,14H2,1-3H3,(H,15,16)
InChIKeyMFXQEDJBGJOHDJ-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.71
Rot. Bonds5

About 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid

5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid (PubChem CID 65278580) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid
PubChem CID65278580
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid
SMILESCc1cc(Br)c(C(N)CC(C)(C)CC(=O)O)s1
InChIInChI=1S/C12H18BrNO2S/c1-7-4-8(13)11(17-7)9(14)5-12(2,3)6-10(15)16/h4,9H,5-6,14H2,1-3H3,(H,15,16)
InChIKeyMFXQEDJBGJOHDJ-UHFFFAOYSA-N
XLogP3.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoropropan-1-amine
CID 65279327
5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid
CID 80536071
5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid
CID 81473050
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanoic acid
CID 79735686
methyl 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
CID 65278316
5-amino-5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanamide
CID 62933145
5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid
CID 107476711
5-amino-3,3-dimethylhexanoic acid
CID 23009807
methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate
CID 81156054
1-(3-bromo-5-methylthiophen-2-yl)-2-methyl-2-phenylpropan-1-amine
CID 65279659
1-(3-bromo-5-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine
CID 65279617
5-amino-3,3-dimethyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 62933664

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid?
The IUPAC name of 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid (CID 65278580) is 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid is Cc1cc(Br)c(C(N)CC(C)(C)CC(=O)O)s1.
What is the InChIKey of 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid?
The InChIKey is MFXQEDJBGJOHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-7-4-8(13)11(17-7)9(14)5-12(2,3)6-10(15)16/h4,9H,5-6,14H2,1-3H3,(H,15,16).
What are the key properties of 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid?
5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid has a molecular weight of 320.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid is sourced from PubChem (CID 65278580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).