methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate

C11H17N3O6S — CID 107876630

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
SMILESCOC(=O)CCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C11H17N3O6S/c1-19-10(15)3-4-21(17,18)14-9(11(16)20-2)5-8-6-12-7-13-8/h6-7,9,14H,3-5H2,1-2H3,(H,12,13)/t9-/m0/s1
InChIKeyGBWJQFPVGHMHBU-VIFPVBQESA-N
MW319.34 g/mol
LogP-1.02
Rot. Bonds8

About methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate (PubChem CID 107876630) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
PubChem CID107876630
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
SMILESCOC(=O)CCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C11H17N3O6S/c1-19-10(15)3-4-21(17,18)14-9(11(16)20-2)5-8-6-12-7-13-8/h6-7,9,14H,3-5H2,1-2H3,(H,12,13)/t9-/m0/s1
InChIKeyGBWJQFPVGHMHBU-VIFPVBQESA-N
XLogP-1.02
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 7020801
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CID 55010076
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(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid
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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)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate (CID 107876630) is methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate is COC(=O)CCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate?
The InChIKey is GBWJQFPVGHMHBU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-19-10(15)3-4-21(17,18)14-9(11(16)20-2)5-8-6-12-7-13-8/h6-7,9,14H,3-5H2,1-2H3,(H,12,13)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate has a molecular weight of 319.34 g/mol, XLogP of -1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate is sourced from PubChem (CID 107876630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).