methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate

C12H18BrNO2S — CID 102828928

IUPACmethyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
SMILESCOC(=O)CC(C)CC(N)c1cc(Br)c(C)s1
InChIInChI=1S/C12H18BrNO2S/c1-7(5-12(15)16-3)4-10(14)11-6-9(13)8(2)17-11/h6-7,10H,4-5,14H2,1-3H3
InChIKeyLOCXKZAMDJMBBQ-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.41
Rot. Bonds5

About methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate

methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate (PubChem CID 102828928) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
PubChem CID102828928
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Namemethyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
SMILESCOC(=O)CC(C)CC(N)c1cc(Br)c(C)s1
InChIInChI=1S/C12H18BrNO2S/c1-7(5-12(15)16-3)4-10(14)11-6-9(13)8(2)17-11/h6-7,10H,4-5,14H2,1-3H3
InChIKeyLOCXKZAMDJMBBQ-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate
CID 80535552
methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate
CID 62942196
methyl 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
CID 65278316
1-(4-bromo-5-methylthiophen-2-yl)-3-methylpentan-1-amine
CID 102827028
methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate
CID 102828927
methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102841350
5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid
CID 102828955
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
methyl 5-amino-5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoate
CID 79731967
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
methyl 5-amino-5-(3-chloro-4-methoxyphenyl)-3-methylpentanoate
CID 62941825

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate?
The IUPAC name of methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate (CID 102828928) is methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate.
What is the SMILES notation for methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate?
The canonical SMILES for methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate is COC(=O)CC(C)CC(N)c1cc(Br)c(C)s1.
What is the InChIKey of methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate?
The InChIKey is LOCXKZAMDJMBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-7(5-12(15)16-3)4-10(14)11-6-9(13)8(2)17-11/h6-7,10H,4-5,14H2,1-3H3.
What are the key properties of methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate?
methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate has a molecular weight of 320.25 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate is sourced from PubChem (CID 102828928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).