methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate

C9H12N4O4S — CID 114011823

IUPACmethyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)CC#N
InChIInChI=1S/C9H12N4O4S/c1-17-9(14)8(4-7-5-11-6-12-7)13-18(15,16)3-2-10/h5-6,8,13H,3-4H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyBQWVEUGZSWJGOX-QMMMGPOBSA-N
MW272.29 g/mol
LogP-1.06
Rot. Bonds6

About methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 114011823) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID114011823
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Namemethyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)CC#N
InChIInChI=1S/C9H12N4O4S/c1-17-9(14)8(4-7-5-11-6-12-7)13-18(15,16)3-2-10/h5-6,8,13H,3-4H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyBQWVEUGZSWJGOX-QMMMGPOBSA-N
XLogP-1.06
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate
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methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate (CID 114011823) is methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)CC#N.
What is the InChIKey of methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is BQWVEUGZSWJGOX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-17-9(14)8(4-7-5-11-6-12-7)13-18(15,16)3-2-10/h5-6,8,13H,3-4H2,1H3,(H,11,12)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 272.29 g/mol, XLogP of -1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 114011823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).