methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate

C13H21NO3S — CID 113436506

IUPACmethyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
SMILESCOC(=O)C(C)(O)CNC(c1cccs1)C(C)C
InChIInChI=1S/C13H21NO3S/c1-9(2)11(10-6-5-7-18-10)14-8-13(3,16)12(15)17-4/h5-7,9,11,14,16H,8H2,1-4H3
InChIKeyWQPWDWIDVBWSFV-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.96
Rot. Bonds6

About methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate

methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate (PubChem CID 113436506) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
PubChem CID113436506
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Namemethyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
SMILESCOC(=O)C(C)(O)CNC(c1cccs1)C(C)C
InChIInChI=1S/C13H21NO3S/c1-9(2)11(10-6-5-7-18-10)14-8-13(3,16)12(15)17-4/h5-7,9,11,14,16H,8H2,1-4H3
InChIKeyWQPWDWIDVBWSFV-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-N-(2-methyl-1-thiophen-2-ylpropyl)propan-1-amine
CID 61166031
methyl 2-hydroxy-2-methyl-3-(1-thiophen-2-ylpropan-2-ylamino)propanoate
CID 104644473
2,2-dimethyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propan-1-ol
CID 81411730
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid
CID 66177213
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
CID 103244670
methyl 2-hydroxy-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644838
2-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 112604514
tert-butyl N-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]ethyl]-N-propan-2-ylcarbamate
CID 107245927
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
2-amino-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanamide
CID 103244688

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate (CID 113436506) is methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate is COC(=O)C(C)(O)CNC(c1cccs1)C(C)C.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate?
The InChIKey is WQPWDWIDVBWSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9(2)11(10-6-5-7-18-10)14-8-13(3,16)12(15)17-4/h5-7,9,11,14,16H,8H2,1-4H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate?
methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate has a molecular weight of 271.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate is sourced from PubChem (CID 113436506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).