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

C8H11F2N3O4S — CID 114011824

IUPACmethyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)C(F)F
InChIInChI=1S/C8H11F2N3O4S/c1-17-7(14)6(2-5-3-11-4-12-5)13-18(15,16)8(9)10/h3-4,6,8,13H,2H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyITXZYZQOOPWYNQ-LURJTMIESA-N
MW283.26 g/mol
LogP-0.36
Rot. Bonds6

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

methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 114011824) has the molecular formula C8H11F2N3O4S and a molecular weight of 283.26 g/mol. Its IUPAC name is methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID114011824
Molecular FormulaC8H11F2N3O4S
Molecular Weight283.26 g/mol
Exact Mass283.04
IUPAC Namemethyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)C(F)F
InChIInChI=1S/C8H11F2N3O4S/c1-17-7(14)6(2-5-3-11-4-12-5)13-18(15,16)8(9)10/h3-4,6,8,13H,2H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyITXZYZQOOPWYNQ-LURJTMIESA-N
XLogP-0.36
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
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methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate (CID 114011824) is methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)C(F)F.
What is the InChIKey of methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is ITXZYZQOOPWYNQ-LURJTMIESA-N. The full InChI is InChI=1S/C8H11F2N3O4S/c1-17-7(14)6(2-5-3-11-4-12-5)13-18(15,16)8(9)10/h3-4,6,8,13H,2H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 283.26 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 114011824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).