methyl 4-amino-3-thiophen-3-ylbutanoate

C9H13NO2S — CID 101126903

IUPACmethyl 4-amino-3-thiophen-3-ylbutanoate
SMILESCOC(=O)CC(CN)c1ccsc1
InChIInChI=1S/C9H13NO2S/c1-12-9(11)4-8(5-10)7-2-3-13-6-7/h2-3,6,8H,4-5,10H2,1H3
InChIKeyHTLYIFYTUJLNNL-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.35
Rot. Bonds4

About methyl 4-amino-3-thiophen-3-ylbutanoate

methyl 4-amino-3-thiophen-3-ylbutanoate (PubChem CID 101126903) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is methyl 4-amino-3-thiophen-3-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-thiophen-3-ylbutanoate
PubChem CID101126903
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Namemethyl 4-amino-3-thiophen-3-ylbutanoate
SMILESCOC(=O)CC(CN)c1ccsc1
InChIInChI=1S/C9H13NO2S/c1-12-9(11)4-8(5-10)7-2-3-13-6-7/h2-3,6,8H,4-5,10H2,1H3
InChIKeyHTLYIFYTUJLNNL-UHFFFAOYSA-N
XLogP1.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride
CID 171249952
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 3-amino-2-thiophen-3-ylpropanoate
CID 19756646
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
methyl 4-amino-3-(furan-3-yl)butanoate
CID 66096201
methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanoate
CID 106435089
methyl 3-amino-2-hydroxy-3-thiophen-3-ylpropanoate
CID 19756647
methyl (2S)-2-bromo-2-thiophen-3-ylacetate
CID 99645005
ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate
CID 29059787
methyl 2-(methylamino)-2-thiophen-3-ylacetate
CID 60787726
methyl 4-amino-3-(5-methylfuran-2-yl)butanoate
CID 66099339
3-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylpropanamide
CID 106435391

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-thiophen-3-ylbutanoate?
The IUPAC name of methyl 4-amino-3-thiophen-3-ylbutanoate (CID 101126903) is methyl 4-amino-3-thiophen-3-ylbutanoate.
What is the SMILES notation for methyl 4-amino-3-thiophen-3-ylbutanoate?
The canonical SMILES for methyl 4-amino-3-thiophen-3-ylbutanoate is COC(=O)CC(CN)c1ccsc1.
What is the InChIKey of methyl 4-amino-3-thiophen-3-ylbutanoate?
The InChIKey is HTLYIFYTUJLNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-12-9(11)4-8(5-10)7-2-3-13-6-7/h2-3,6,8H,4-5,10H2,1H3.
What are the key properties of methyl 4-amino-3-thiophen-3-ylbutanoate?
methyl 4-amino-3-thiophen-3-ylbutanoate has a molecular weight of 199.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-thiophen-3-ylbutanoate is sourced from PubChem (CID 101126903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).