(3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C27H23F2N3O4S — CID 53253112

IUPAC(3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ncc(-c2c(F)cccc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cc1F
InChIInChI=1S/C27H23F2N3O4S/c1-32(26(35)17(13-23(33)34)11-16-7-4-3-5-8-16)27-31-22(15-37-27)19-9-6-10-20(28)24(19)18-12-21(29)25(36-2)30-14-18/h3-10,12,14-15,17H,11,13H2,1-2H3,(H,33,34)/t17-/m1/s1
InChIKeyBLBATTKMCVJXGF-QGZVFWFLSA-N
MW523.56 g/mol
LogP5.46
Rot. Bonds9

About (3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 53253112) has the molecular formula C27H23F2N3O4S and a molecular weight of 523.56 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID53253112
Molecular FormulaC27H23F2N3O4S
Molecular Weight523.56 g/mol
Exact Mass523.14
IUPAC Name(3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ncc(-c2c(F)cccc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cc1F
InChIInChI=1S/C27H23F2N3O4S/c1-32(26(35)17(13-23(33)34)11-16-7-4-3-5-8-16)27-31-22(15-37-27)19-9-6-10-20(28)24(19)18-12-21(29)25(36-2)30-14-18/h3-10,12,14-15,17H,11,13H2,1-2H3,(H,33,34)/t17-/m1/s1
InChIKeyBLBATTKMCVJXGF-QGZVFWFLSA-N
XLogP5.46
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 53253112) is (3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is COc1ncc(-c2c(F)cccc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cc1F.
What is the InChIKey of (3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is BLBATTKMCVJXGF-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23F2N3O4S/c1-32(26(35)17(13-23(33)34)11-16-7-4-3-5-8-16)27-31-22(15-37-27)19-9-6-10-20(28)24(19)18-12-21(29)25(36-2)30-14-18/h3-10,12,14-15,17H,11,13H2,1-2H3,(H,33,34)/t17-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 523.56 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 53253112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).