methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate

C11H16BrNO2S — CID 116946092

IUPACmethyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(N)c1cc(Br)cs1
InChIInChI=1S/C11H16BrNO2S/c1-6(2)9(11(14)15-3)10(13)8-4-7(12)5-16-8/h4-6,9-10H,13H2,1-3H3
InChIKeyZQFLMTSBKMGIIO-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate

methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate (PubChem CID 116946092) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate
PubChem CID116946092
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Namemethyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(N)c1cc(Br)cs1
InChIInChI=1S/C11H16BrNO2S/c1-6(2)9(11(14)15-3)10(13)8-4-7(12)5-16-8/h4-6,9-10H,13H2,1-3H3
InChIKeyZQFLMTSBKMGIIO-UHFFFAOYSA-N
XLogP2.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride
CID 171245711
2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile
CID 116946358
amino 2-(4-bromothiophen-2-yl)propanoate
CID 90857194
(1S)-1-(4-bromothiophen-2-yl)ethanamine
CID 64712232
2-amino-1-(4-bromothiophen-2-yl)-3-methylbutan-1-ol
CID 21152201
2-amino-1-(4-bromothiophen-2-yl)-3-methylbutan-1-one
CID 82302526
(1S)-1-(4-bromothiophen-2-yl)ethanamine;hydrochloride
CID 155903190
methyl 2-(4-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetate
CID 116860487
(1R)-1-(4-bromothiophen-2-yl)propane-1,3-diamine
CID 131145468
2,3-diamino-3-(4-bromothiophen-2-yl)propan-1-ol
CID 116942398
1-(4-bromothiophen-2-yl)ethanol
CID 12792392
methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate
CID 116946100

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate (CID 116946092) is methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(N)c1cc(Br)cs1.
What is the InChIKey of methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate?
The InChIKey is ZQFLMTSBKMGIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-6(2)9(11(14)15-3)10(13)8-4-7(12)5-16-8/h4-6,9-10H,13H2,1-3H3.
What are the key properties of methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate?
methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate has a molecular weight of 306.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate is sourced from PubChem (CID 116946092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).