methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate

C13H21NO3S — CID 104644203

IUPACmethyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNC(C)c1cc(C)sc1C
InChIInChI=1S/C13H21NO3S/c1-8-6-11(10(3)18-8)9(2)14-7-13(4,16)12(15)17-5/h6,9,14,16H,7H2,1-5H3
InChIKeyBLSYBJJFIUZQMU-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.94
Rot. Bonds5

About methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate

methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate (PubChem CID 104644203) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate
PubChem CID104644203
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Namemethyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNC(C)c1cc(C)sc1C
InChIInChI=1S/C13H21NO3S/c1-8-6-11(10(3)18-8)9(2)14-7-13(4,16)12(15)17-5/h6,9,14,16H,7H2,1-5H3
InChIKeyBLSYBJJFIUZQMU-UHFFFAOYSA-N
XLogP1.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,4-dimethylpentan-2-ol
CID 66179370
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 43200476
methyl 2-hydroxy-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644838
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936594
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-N-(2-methylbutan-2-yl)acetamide
CID 54938162
1-(2,5-dimethylthiophen-3-yl)-N-(2-methoxyethyl)ethanamine
CID 43200659
tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate
CID 107253131
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid
CID 60782598
methyl 2-hydroxy-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644811
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 113436572

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate (CID 104644203) is methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNC(C)c1cc(C)sc1C.
What is the InChIKey of methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate?
The InChIKey is BLSYBJJFIUZQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-8-6-11(10(3)18-8)9(2)14-7-13(4,16)12(15)17-5/h6,9,14,16H,7H2,1-5H3.
What are the key properties of methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate?
methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate has a molecular weight of 271.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104644203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).