(2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid

C23H24F2N4O7S2 — CID 68769186

IUPAC(2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid
SMILESC[C@@H](Oc1cc(NS(=O)(=O)c2ccc(C(=O)NC(C)(C)C)o2)nc(SCc2cccc(F)c2F)n1)C(=O)O
InChIInChI=1S/C23H24F2N4O7S2/c1-12(21(31)32)35-17-10-16(26-22(27-17)37-11-13-6-5-7-14(24)19(13)25)29-38(33,34)18-9-8-15(36-18)20(30)28-23(2,3)4/h5-10,12H,11H2,1-4H3,(H,28,30)(H,31,32)(H,26,27,29)/t12-/m1/s1
InChIKeyDLHDTZOMQLMTHL-GFCCVEGCSA-N
MW570.60 g/mol
LogP3.82
Rot. Bonds10

About (2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid

(2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid (PubChem CID 68769186) has the molecular formula C23H24F2N4O7S2 and a molecular weight of 570.60 g/mol. Its IUPAC name is (2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid
PubChem CID68769186
Molecular FormulaC23H24F2N4O7S2
Molecular Weight570.60 g/mol
Exact Mass570.11
IUPAC Name(2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid
SMILESC[C@@H](Oc1cc(NS(=O)(=O)c2ccc(C(=O)NC(C)(C)C)o2)nc(SCc2cccc(F)c2F)n1)C(=O)O
InChIInChI=1S/C23H24F2N4O7S2/c1-12(21(31)32)35-17-10-16(26-22(27-17)37-11-13-6-5-7-14(24)19(13)25)29-38(33,34)18-9-8-15(36-18)20(30)28-23(2,3)4/h5-10,12H,11H2,1-4H3,(H,28,30)(H,31,32)(H,26,27,29)/t12-/m1/s1
InChIKeyDLHDTZOMQLMTHL-GFCCVEGCSA-N
XLogP3.82
TPSA160.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid (CID 68769186) is (2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid is C[C@@H](Oc1cc(NS(=O)(=O)c2ccc(C(=O)NC(C)(C)C)o2)nc(SCc2cccc(F)c2F)n1)C(=O)O.
What is the InChIKey of (2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid?
The InChIKey is DLHDTZOMQLMTHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H24F2N4O7S2/c1-12(21(31)32)35-17-10-16(26-22(27-17)37-11-13-6-5-7-14(24)19(13)25)29-38(33,34)18-9-8-15(36-18)20(30)28-23(2,3)4/h5-10,12H,11H2,1-4H3,(H,28,30)(H,31,32)(H,26,27,29)/t12-/m1/s1.
What are the key properties of (2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid?
(2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid has a molecular weight of 570.60 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[[5-(tert-butylcarbamoyl)furan-2-yl]sulfonylamino]-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 68769186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).