methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate

C13H21NO2S — CID 115353516

IUPACmethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
SMILESCCC(NCC(C)(C)c1cccs1)C(=O)OC
InChIInChI=1S/C13H21NO2S/c1-5-10(12(15)16-4)14-9-13(2,3)11-7-6-8-17-11/h6-8,10,14H,5,9H2,1-4H3
InChIKeyJOFICKGWWYXIHW-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.57
Rot. Bonds6

About methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate

methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate (PubChem CID 115353516) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
PubChem CID115353516
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
SMILESCCC(NCC(C)(C)c1cccs1)C(=O)OC
InChIInChI=1S/C13H21NO2S/c1-5-10(12(15)16-4)14-9-13(2,3)11-7-6-8-17-11/h6-8,10,14H,5,9H2,1-4H3
InChIKeyJOFICKGWWYXIHW-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid
CID 103257586
N-(2-methyl-2-thiophen-2-ylpropyl)pentan-3-amine
CID 80526217
(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527715
2-amino-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)pentanamide;hydrochloride
CID 119787670
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]acetate
CID 78963918
2-amino-3-methoxy-N-(2-methyl-2-thiophen-2-ylpropyl)propanamide;hydrochloride
CID 120989918
2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid
CID 115250143
N-(2-methylpropyl)-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanamide
CID 78963769
2-cyclopropyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]acetic acid
CID 103257602
ethyl 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoate
CID 78962055
N-(3-methylbutyl)-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanamide
CID 78963907
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-N-pentylpropanamide
CID 78963633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate?
The IUPAC name of methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate (CID 115353516) is methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate.
What is the SMILES notation for methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate?
The canonical SMILES for methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate is CCC(NCC(C)(C)c1cccs1)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate?
The InChIKey is JOFICKGWWYXIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-10(12(15)16-4)14-9-13(2,3)11-7-6-8-17-11/h6-8,10,14H,5,9H2,1-4H3.
What are the key properties of methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate?
methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate has a molecular weight of 255.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate is sourced from PubChem (CID 115353516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).