methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate

C11H16BrNO2S — CID 62942196

IUPACmethyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate
SMILESCOC(=O)CC(C)CC(N)c1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-7(6-11(14)15-2)5-8(13)9-3-4-10(12)16-9/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyXGLABYZIEBUMIB-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.10
Rot. Bonds5

About methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate

methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate (PubChem CID 62942196) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate
PubChem CID62942196
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Namemethyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate
SMILESCOC(=O)CC(C)CC(N)c1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-7(6-11(14)15-2)5-8(13)9-3-4-10(12)16-9/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyXGLABYZIEBUMIB-UHFFFAOYSA-N
XLogP3.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
CID 102828928
1-(5-bromothiophen-2-yl)butane-1,3-diamine
CID 116933230
methyl 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
CID 65278316
methyl 2-[1-[2-amino-2-(5-bromothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 61104186
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189
methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 43146898
ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate
CID 80535552
5-amino-5-(5-bromothiophen-2-yl)pentan-2-one
CID 116940683
methyl (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanoate;hydrochloride
CID 171243576
5-amino-3-methyl-5-(5-methylthiophen-2-yl)pentanamide
CID 62933991
ethyl 5-amino-5-(5-bromothiophen-2-yl)pentanoate
CID 61104183

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate?
The IUPAC name of methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate (CID 62942196) is methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate.
What is the SMILES notation for methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate?
The canonical SMILES for methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate is COC(=O)CC(C)CC(N)c1ccc(Br)s1.
What is the InChIKey of methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate?
The InChIKey is XGLABYZIEBUMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-7(6-11(14)15-2)5-8(13)9-3-4-10(12)16-9/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate?
methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate has a molecular weight of 306.23 g/mol, XLogP of 3.10, 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-(5-bromothiophen-2-yl)-3-methylpentanoate is sourced from PubChem (CID 62942196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).