methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate

C18H24FNO4S — CID 10992236

IUPACmethyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C#CCCCC[18F])cc1)C(C)C
InChIInChI=1S/C18H24FNO4S/c1-14(2)17(18(21)24-3)20-25(22,23)16-11-9-15(10-12-16)8-6-4-5-7-13-19/h9-12,14,17,20H,4-5,7,13H2,1-3H3/t17-/m1/s1/i19-1
InChIKeyVWCRGZBMQTWGOQ-WHBREPHUSA-N
MW368.46 g/mol
LogP2.65
Rot. Bonds8

About methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate

methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 10992236) has the molecular formula C18H24FNO4S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID10992236
Molecular FormulaC18H24FNO4S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namemethyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C#CCCCC[18F])cc1)C(C)C
InChIInChI=1S/C18H24FNO4S/c1-14(2)17(18(21)24-3)20-25(22,23)16-11-9-15(10-12-16)8-6-4-5-7-13-19/h9-12,14,17,20H,4-5,7,13H2,1-3H3/t17-/m1/s1/i19-1
InChIKeyVWCRGZBMQTWGOQ-WHBREPHUSA-N
XLogP2.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61498035
(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid
CID 67588453
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate
CID 18340841
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate (CID 10992236) is methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(C#CCCCC[18F])cc1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is VWCRGZBMQTWGOQ-WHBREPHUSA-N. The full InChI is InChI=1S/C18H24FNO4S/c1-14(2)17(18(21)24-3)20-25(22,23)16-11-9-15(10-12-16)8-6-4-5-7-13-19/h9-12,14,17,20H,4-5,7,13H2,1-3H3/t17-/m1/s1/i19-1.
What are the key properties of methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate?
methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 368.46 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 10992236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).