methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate

C10H13Br2NO2S — CID 171244816

IUPACmethyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H13Br2NO2S/c1-10(2,9(14)15-3)7(13)6-4-5(11)8(12)16-6/h4,7H,13H2,1-3H3/t7-/m1/s1
InChIKeyYDZNFJHECVICGZ-SSDOTTSWSA-N
MW371.09 g/mol
LogP3.47
Rot. Bonds3

About methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate (PubChem CID 171244816) has the molecular formula C10H13Br2NO2S and a molecular weight of 371.09 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate
PubChem CID171244816
Molecular FormulaC10H13Br2NO2S
Molecular Weight371.09 g/mol
Exact Mass368.90
IUPAC Namemethyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H13Br2NO2S/c1-10(2,9(14)15-3)7(13)6-4-5(11)8(12)16-6/h4,7H,13H2,1-3H3/t7-/m1/s1
InChIKeyYDZNFJHECVICGZ-SSDOTTSWSA-N
XLogP3.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.09
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 80532967
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 171245821
1-(4,5-dibromothiophen-2-yl)-2,2-dimethylbutan-1-amine
CID 80533046
methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
methyl (3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255
methyl (3R)-3-amino-3-(2-bromo-5-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247560
methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171253778
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124
methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239044
methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171254492

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate (CID 171244816) is methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1cc(Br)c(Br)s1.
What is the InChIKey of methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate?
The InChIKey is YDZNFJHECVICGZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13Br2NO2S/c1-10(2,9(14)15-3)7(13)6-4-5(11)8(12)16-6/h4,7H,13H2,1-3H3/t7-/m1/s1.
What are the key properties of methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate has a molecular weight of 371.09 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171244816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).