5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid

C11H16BrNO2S — CID 80536071

IUPAC5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid
SMILESCC(C)(CC(=O)O)CC(N)c1sccc1Br
InChIInChI=1S/C11H16BrNO2S/c1-11(2,6-9(14)15)5-8(13)10-7(12)3-4-16-10/h3-4,8H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyQUMVRMWPAVPRGN-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.40
Rot. Bonds5

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

5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid (PubChem CID 80536071) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid
PubChem CID80536071
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid
SMILESCC(C)(CC(=O)O)CC(N)c1sccc1Br
InChIInChI=1S/C11H16BrNO2S/c1-11(2,6-9(14)15)5-8(13)10-7(12)3-4-16-10/h3-4,8H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyQUMVRMWPAVPRGN-UHFFFAOYSA-N
XLogP3.40
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid
CID 65278580
(3R)-3-amino-3-(3-bromothiophen-2-yl)propanamide
CID 115380713
ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride
CID 171230640
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanoic acid
CID 79735686
5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid
CID 81473050
(1R)-1-(3-bromothiophen-2-yl)-2-methylsulfonylethanamine
CID 130055235
1-(3-bromothiophen-2-yl)-2-methylsulfonylethanamine
CID 80534875
methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate
CID 80535938
(1S)-1-(3-bromothiophen-2-yl)-4-methylpentan-1-amine;hydrochloride
CID 171230637
(3R)-3-acetamido-3-(3-bromothiophen-2-yl)propanoic acid
CID 115380715
(3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile
CID 131189229
1-(3-bromothiophen-2-yl)tridecan-1-amine
CID 115846566

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid?
The IUPAC name of 5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid (CID 80536071) is 5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid is CC(C)(CC(=O)O)CC(N)c1sccc1Br.
What is the InChIKey of 5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid?
The InChIKey is QUMVRMWPAVPRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-11(2,6-9(14)15)5-8(13)10-7(12)3-4-16-10/h3-4,8H,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of 5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid?
5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid has a molecular weight of 306.23 g/mol, XLogP of 3.40, 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-bromothiophen-2-yl)-3,3-dimethylpentanoic acid is sourced from PubChem (CID 80536071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).