[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C19H23FN4O7S — CID 55927402

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C19H23FN4O7S/c1-10(2)15(22-32(29,30)13-8-6-5-7-11(13)20)18(27)31-9-12(25)14-16(21)23(3)19(28)24(4)17(14)26/h5-8,10,15,22H,9,21H2,1-4H3/t15-/m0/s1
InChIKeyJHQRZIGDJMSKOZ-HNNXBMFYSA-N
MW470.48 g/mol
LogP-0.47
Rot. Bonds8

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55927402) has the molecular formula C19H23FN4O7S and a molecular weight of 470.48 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55927402
Molecular FormulaC19H23FN4O7S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C19H23FN4O7S/c1-10(2)15(22-32(29,30)13-8-6-5-7-11(13)20)18(27)31-9-12(25)14-16(21)23(3)19(28)24(4)17(14)26/h5-8,10,15,22H,9,21H2,1-4H3/t15-/m0/s1
InChIKeyJHQRZIGDJMSKOZ-HNNXBMFYSA-N
XLogP-0.47
TPSA159.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 55927402) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is JHQRZIGDJMSKOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23FN4O7S/c1-10(2)15(22-32(29,30)13-8-6-5-7-11(13)20)18(27)31-9-12(25)14-16(21)23(3)19(28)24(4)17(14)26/h5-8,10,15,22H,9,21H2,1-4H3/t15-/m0/s1.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 470.48 g/mol, XLogP of -0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55927402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).