(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C28H26N2O4S — CID 67210076

IUPAC(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccccc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C28H26N2O4S/c1-30(27(33)21(17-26(31)32)16-19-8-4-3-5-9-19)28-29-25(18-35-28)24-11-7-6-10-23(24)20-12-14-22(34-2)15-13-20/h3-15,18,21H,16-17H2,1-2H3,(H,31,32)/t21-/m1/s1
InChIKeyOWQGGERYVKLBOD-OAQYLSRUSA-N
MW486.59 g/mol
LogP5.78
Rot. Bonds9

About (3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67210076) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67210076
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccccc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C28H26N2O4S/c1-30(27(33)21(17-26(31)32)16-19-8-4-3-5-9-19)28-29-25(18-35-28)24-11-7-6-10-23(24)20-12-14-22(34-2)15-13-20/h3-15,18,21H,16-17H2,1-2H3,(H,31,32)/t21-/m1/s1
InChIKeyOWQGGERYVKLBOD-OAQYLSRUSA-N
XLogP5.78
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209530
3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67391567
3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209870
3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67391858
3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 123465944
3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209714
(2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide
CID 123175954
(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid;(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 159947754
3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67210017
3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67209523
3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 173068923
(3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 87391069

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67210076) is (3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is COc1ccc(-c2ccccc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cc1.
What is the InChIKey of (3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is OWQGGERYVKLBOD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-30(27(33)21(17-26(31)32)16-19-8-4-3-5-9-19)28-29-25(18-35-28)24-11-7-6-10-23(24)20-12-14-22(34-2)15-13-20/h3-15,18,21H,16-17H2,1-2H3,(H,31,32)/t21-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 486.59 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67210076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).