methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate

C13H21NO2S — CID 62089111

IUPACmethyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
SMILESCCC(C)C(NC(C)c1ccsc1)C(=O)OC
InChIInChI=1S/C13H21NO2S/c1-5-9(2)12(13(15)16-4)14-10(3)11-6-7-17-8-11/h6-10,12,14H,5H2,1-4H3
InChIKeyNKFIUUKJOOCVRS-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.99
Rot. Bonds6

About methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate

methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate (PubChem CID 62089111) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
PubChem CID62089111
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
SMILESCCC(C)C(NC(C)c1ccsc1)C(=O)OC
InChIInChI=1S/C13H21NO2S/c1-5-9(2)12(13(15)16-4)14-10(3)11-6-7-17-8-11/h6-10,12,14H,5H2,1-4H3
InChIKeyNKFIUUKJOOCVRS-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
methyl 4-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62091746
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334
3-methyl-2-(1-thiophen-3-ylethylamino)pentan-1-ol
CID 115891676
(2S,3S)-2-amino-3-methyl-N-(1-thiophen-3-ylethyl)pentanamide
CID 62844569
1-thiophen-3-yl-N-(1-thiophen-3-ylethyl)ethanamine
CID 14249916
methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate
CID 103249721
(2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid
CID 91644897
methyl 2-[1-(2-methoxyphenyl)ethylamino]-3-methylpentanoate
CID 43732354
2-methyl-1-thiophen-3-ylbutan-1-ol
CID 65099391
methyl 3-amino-2-thiophen-3-ylpropanoate
CID 19756646
methyl 2-(2-methylpropylamino)-2-thiophen-3-ylacetate
CID 61002769

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate?
The IUPAC name of methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate (CID 62089111) is methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate.
What is the SMILES notation for methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate?
The canonical SMILES for methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate is CCC(C)C(NC(C)c1ccsc1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate?
The InChIKey is NKFIUUKJOOCVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-9(2)12(13(15)16-4)14-10(3)11-6-7-17-8-11/h6-10,12,14H,5H2,1-4H3.
What are the key properties of methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate?
methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate has a molecular weight of 255.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate is sourced from PubChem (CID 62089111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).