5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid

C10H13BrClNO2S — CID 102828955

IUPAC5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid
SMILESCC(CC(=O)O)CC(N)c1cc(Br)c(Cl)s1
InChIInChI=1S/C10H13BrClNO2S/c1-5(3-9(14)15)2-7(13)8-4-6(11)10(12)16-8/h4-5,7H,2-3,13H2,1H3,(H,14,15)
InChIKeyITMLIXUTCWARDK-UHFFFAOYSA-N
MW326.64 g/mol
LogP3.66
Rot. Bonds5

About 5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid

5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid (PubChem CID 102828955) has the molecular formula C10H13BrClNO2S and a molecular weight of 326.64 g/mol. Its IUPAC name is 5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid
PubChem CID102828955
Molecular FormulaC10H13BrClNO2S
Molecular Weight326.64 g/mol
Exact Mass324.95
IUPAC Name5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid
SMILESCC(CC(=O)O)CC(N)c1cc(Br)c(Cl)s1
InChIInChI=1S/C10H13BrClNO2S/c1-5(3-9(14)15)2-7(13)8-4-6(11)10(12)16-8/h4-5,7H,2-3,13H2,1H3,(H,14,15)
InChIKeyITMLIXUTCWARDK-UHFFFAOYSA-N
XLogP3.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.64
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanamide
CID 102841382
methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102841350
ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate
CID 80535552
3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid
CID 102844851
methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
CID 102828928
5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
CID 102828994
1-(4-bromo-5-methylthiophen-2-yl)-3-methylpentan-1-amine
CID 102827028
2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclohexyl]acetamide
CID 102828964
5-amino-5-(3,4-dimethylphenyl)-3-methylpentanoic acid
CID 62941465
1-(4-bromo-5-chlorothiophen-2-yl)-2-methylsulfonylpropan-1-amine
CID 102828055
ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 102828971
(1S)-1-(4,5-dibromothiophen-2-yl)-3-methylbutan-1-amine
CID 131013810

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid?
The IUPAC name of 5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid (CID 102828955) is 5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid.
What is the SMILES notation for 5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid?
The canonical SMILES for 5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid is CC(CC(=O)O)CC(N)c1cc(Br)c(Cl)s1.
What is the InChIKey of 5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid?
The InChIKey is ITMLIXUTCWARDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO2S/c1-5(3-9(14)15)2-7(13)8-4-6(11)10(12)16-8/h4-5,7H,2-3,13H2,1H3,(H,14,15).
What are the key properties of 5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid?
5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid has a molecular weight of 326.64 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid is sourced from PubChem (CID 102828955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).