methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate

C13H19N3O3S — CID 107876522

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1(C)CCCS1
InChIInChI=1S/C13H19N3O3S/c1-13(4-3-5-20-13)12(18)16-10(11(17)19-2)6-9-7-14-8-15-9/h7-8,10H,3-6H2,1-2H3,(H,14,15)(H,16,18)/t10-,13?/m0/s1
InChIKeyKWKAIGZDKRWBDB-NKUHCKNESA-N
MW297.38 g/mol
LogP0.90
Rot. Bonds5

About methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate (PubChem CID 107876522) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate
PubChem CID107876522
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1(C)CCCS1
InChIInChI=1S/C13H19N3O3S/c1-13(4-3-5-20-13)12(18)16-10(11(17)19-2)6-9-7-14-8-15-9/h7-8,10H,3-6H2,1-2H3,(H,14,15)(H,16,18)/t10-,13?/m0/s1
InChIKeyKWKAIGZDKRWBDB-NKUHCKNESA-N
XLogP0.90
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate (CID 107876522) is methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1(C)CCCS1.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate?
The InChIKey is KWKAIGZDKRWBDB-NKUHCKNESA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13(4-3-5-20-13)12(18)16-10(11(17)19-2)6-9-7-14-8-15-9/h7-8,10H,3-6H2,1-2H3,(H,14,15)(H,16,18)/t10-,13?/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate has a molecular weight of 297.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate is sourced from PubChem (CID 107876522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).