methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate

C10H15NO3S — CID 115123322

IUPACmethyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
SMILESCOC(=O)CC(O)CNCc1cccs1
InChIInChI=1S/C10H15NO3S/c1-14-10(13)5-8(12)6-11-7-9-3-2-4-15-9/h2-4,8,11-12H,5-7H2,1H3
InChIKeyAFEGXNUQZUFRRG-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.76
Rot. Bonds6

About methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate

methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate (PubChem CID 115123322) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
PubChem CID115123322
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Namemethyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
SMILESCOC(=O)CC(O)CNCc1cccs1
InChIInChI=1S/C10H15NO3S/c1-14-10(13)5-8(12)6-11-7-9-3-2-4-15-9/h2-4,8,11-12H,5-7H2,1H3
InChIKeyAFEGXNUQZUFRRG-UHFFFAOYSA-N
XLogP0.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
CID 103235530
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
1-(1-methoxypropan-2-yloxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 106989341
methyl (3R)-3-amino-4-thiophen-2-ylbutanoate
CID 141263920
2-methyl-3-(thiophen-2-ylmethylamino)propanamide
CID 43312177
1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60633221
(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 63304895
methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate
CID 134162056
1-(3-chlorophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60633223
1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 61150337
1-[2-(thiophen-2-ylmethylamino)ethylamino]propan-2-ol chloride
CID 53350890
2-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine
CID 55038163

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate?
The IUPAC name of methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate (CID 115123322) is methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate?
The canonical SMILES for methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate is COC(=O)CC(O)CNCc1cccs1.
What is the InChIKey of methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate?
The InChIKey is AFEGXNUQZUFRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-14-10(13)5-8(12)6-11-7-9-3-2-4-15-9/h2-4,8,11-12H,5-7H2,1H3.
What are the key properties of methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate?
methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate has a molecular weight of 229.30 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate is sourced from PubChem (CID 115123322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).