methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate

C12H19NO3S — CID 114188531

IUPACmethyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCC(O)c1ccsc1
InChIInChI=1S/C12H19NO3S/c1-8(12(15)16-3)9(2)13-6-11(14)10-4-5-17-7-10/h4-5,7-9,11,13-14H,6H2,1-3H3
InChIKeyKEWZHSQELXCRHU-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.57
Rot. Bonds6

About methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate

methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate (PubChem CID 114188531) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate
PubChem CID114188531
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Namemethyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCC(O)c1ccsc1
InChIInChI=1S/C12H19NO3S/c1-8(12(15)16-3)9(2)13-6-11(14)10-4-5-17-7-10/h4-5,7-9,11,13-14H,6H2,1-3H3
InChIKeyKEWZHSQELXCRHU-UHFFFAOYSA-N
XLogP1.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-methylpropylamino)-2-thiophen-3-ylacetate
CID 61002769
2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-N-propan-2-ylpropanamide
CID 114188547
methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
CID 59948768
propan-2-yl N-(2-hydroxy-2-thiophen-3-ylethyl)carbamate
CID 106434937
methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanoate
CID 106435089
methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate
CID 103249721
3-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylpropanamide
CID 106435391
3-(ethylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)butanamide
CID 106435427
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,5-dimethoxybenzamide
CID 90496493
(2S)-1-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propan-2-ol
CID 106435263
2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-N-pentan-2-ylpropanamide
CID 106434975
2-[1-(3,4-dimethoxyphenyl)ethylamino]-1-thiophen-3-ylethanol
CID 103717090

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate (CID 114188531) is methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate is COC(=O)C(C)C(C)NCC(O)c1ccsc1.
What is the InChIKey of methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate?
The InChIKey is KEWZHSQELXCRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8(12(15)16-3)9(2)13-6-11(14)10-4-5-17-7-10/h4-5,7-9,11,13-14H,6H2,1-3H3.
What are the key properties of methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate?
methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate has a molecular weight of 257.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate is sourced from PubChem (CID 114188531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).