thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

C11H13N3O2S — CID 54966759

IUPACthiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OCc1cccs1
InChIInChI=1S/C11H13N3O2S/c12-10(4-8-5-13-7-14-8)11(15)16-6-9-2-1-3-17-9/h1-3,5,7,10H,4,6,12H2,(H,13,14)/t10-/m0/s1
InChIKeyCZTKOVJCGSHMPP-JTQLQIEISA-N
MW251.31 g/mol
LogP1.08
Rot. Bonds5

About thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 54966759) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID54966759
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Namethiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OCc1cccs1
InChIInChI=1S/C11H13N3O2S/c12-10(4-8-5-13-7-14-8)11(15)16-6-9-2-1-3-17-9/h1-3,5,7,10H,4,6,12H2,(H,13,14)/t10-/m0/s1
InChIKeyCZTKOVJCGSHMPP-JTQLQIEISA-N
XLogP1.08
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 57032327
(2S)-2-amino-3-(2-thiophen-2-yl-1H-imidazol-5-yl)propanoic acid
CID 57081090
thiophen-2-yl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 70455493
(2R)-2-amino-3-(2-thiophen-2-yl-1H-imidazol-5-yl)propanoic acid
CID 174787805
(2-oxo-2-thiophen-2-ylethyl) 2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 16494688
3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 16787710
methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]thiophene-2-carboxylate
CID 17608743
3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 24711671
(2R)-3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 28365133
(2R)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 30111670
2-thiophen-2-ylethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 54966713
2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 54966909

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (CID 54966759) is thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is N[C@@H](Cc1cnc[nH]1)C(=O)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is CZTKOVJCGSHMPP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-10(4-8-5-13-7-14-8)11(15)16-6-9-2-1-3-17-9/h1-3,5,7,10H,4,6,12H2,(H,13,14)/t10-/m0/s1.
What are the key properties of thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 251.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 54966759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).