ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate

C12H19NO3S — CID 103235530

IUPACethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
SMILESCCOC(=O)CC(O)CNCCc1cccs1
InChIInChI=1S/C12H19NO3S/c1-2-16-12(15)8-10(14)9-13-6-5-11-4-3-7-17-11/h3-4,7,10,13-14H,2,5-6,8-9H2,1H3
InChIKeyZQGPFHVQRREZIP-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.19
Rot. Bonds8

About ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate

ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate (PubChem CID 103235530) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
PubChem CID103235530
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Nameethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
SMILESCCOC(=O)CC(O)CNCCc1cccs1
InChIInChI=1S/C12H19NO3S/c1-2-16-12(15)8-10(14)9-13-6-5-11-4-3-7-17-11/h3-4,7,10,13-14H,2,5-6,8-9H2,1H3
InChIKeyZQGPFHVQRREZIP-UHFFFAOYSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-thiophen-2-ylethylamino)butan-2-ol
CID 13476299
ethyl 3-hydroxy-4-(2-phenylethylamino)butanoate
CID 103234112
methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
CID 115123322
ethyl 2-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]acetate
CID 54937741
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
ethyl 3-hydroxy-4-(3-phenylpropylamino)butanoate
CID 103239817
2-hydroxy-3-(2-thiophen-2-ylethylamino)propanamide
CID 106174788
ethyl 3-hydroxy-4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 103240342
ethyl 4-(4-thiophen-2-ylbutylamino)benzoate
CID 13079679
ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate
CID 114144039
ethyl 2-[methyl(3-thiophen-2-ylpropanoyl)amino]acetate
CID 55003743
ethyl 3-hydroxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]butanoate
CID 106419650

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate (CID 103235530) is ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate is CCOC(=O)CC(O)CNCCc1cccs1.
What is the InChIKey of ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate?
The InChIKey is ZQGPFHVQRREZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-16-12(15)8-10(14)9-13-6-5-11-4-3-7-17-11/h3-4,7,10,13-14H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate?
ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate has a molecular weight of 257.35 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate is sourced from PubChem (CID 103235530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).