methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate

C12H19NO2S — CID 66096225

IUPACmethyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate
SMILESCOC(=O)CC(C)(c1sccc1C)C(C)N
InChIInChI=1S/C12H19NO2S/c1-8-5-6-16-11(8)12(3,9(2)13)7-10(14)15-4/h5-6,9H,7,13H2,1-4H3
InChIKeyRMGIFJWUTSLXHH-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.22
Rot. Bonds4

About methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate

methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate (PubChem CID 66096225) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate
PubChem CID66096225
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namemethyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate
SMILESCOC(=O)CC(C)(c1sccc1C)C(C)N
InChIInChI=1S/C12H19NO2S/c1-8-5-6-16-11(8)12(3,9(2)13)7-10(14)15-4/h5-6,9H,7,13H2,1-4H3
InChIKeyRMGIFJWUTSLXHH-UHFFFAOYSA-N
XLogP2.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate?
The IUPAC name of methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate (CID 66096225) is methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate.
What is the SMILES notation for methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate?
The canonical SMILES for methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate is COC(=O)CC(C)(c1sccc1C)C(C)N.
What is the InChIKey of methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate?
The InChIKey is RMGIFJWUTSLXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-8-5-6-16-11(8)12(3,9(2)13)7-10(14)15-4/h5-6,9H,7,13H2,1-4H3.
What are the key properties of methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate?
methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate has a molecular weight of 241.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate is sourced from PubChem (CID 66096225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).