3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid

C21H24FN3O7S — CID 11583861

IUPAC3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCS(=O)(=O)Nc1cccn([C@@H](Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)CF)c1=O
InChIInChI=1S/C21H24FN3O7S/c1-2-33(31,32)24-15-9-6-10-25(21(15)30)17(11-14-7-4-3-5-8-14)20(29)23-16(12-19(27)28)18(26)13-22/h3-10,16-17,24H,2,11-13H2,1H3,(H,23,29)(H,27,28)/t16?,17-/m0/s1
InChIKeyKGBDOHNQBZAEDY-DJNXLDHESA-N
MW481.50 g/mol
LogP0.89
Rot. Bonds12

About 3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 11583861) has the molecular formula C21H24FN3O7S and a molecular weight of 481.50 g/mol. Its IUPAC name is 3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID11583861
Molecular FormulaC21H24FN3O7S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCS(=O)(=O)Nc1cccn([C@@H](Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)CF)c1=O
InChIInChI=1S/C21H24FN3O7S/c1-2-33(31,32)24-15-9-6-10-25(21(15)30)17(11-14-7-4-3-5-8-14)20(29)23-16(12-19(27)28)18(26)13-22/h3-10,16-17,24H,2,11-13H2,1H3,(H,23,29)(H,27,28)/t16?,17-/m0/s1
InChIKeyKGBDOHNQBZAEDY-DJNXLDHESA-N
XLogP0.89
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 11583861) is 3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid is CCS(=O)(=O)Nc1cccn([C@@H](Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)CF)c1=O.
What is the InChIKey of 3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is KGBDOHNQBZAEDY-DJNXLDHESA-N. The full InChI is InChI=1S/C21H24FN3O7S/c1-2-33(31,32)24-15-9-6-10-25(21(15)30)17(11-14-7-4-3-5-8-14)20(29)23-16(12-19(27)28)18(26)13-22/h3-10,16-17,24H,2,11-13H2,1H3,(H,23,29)(H,27,28)/t16?,17-/m0/s1.
What are the key properties of 3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 481.50 g/mol, XLogP of 0.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 11583861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).