(3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C22H19F3N2O4S — CID 53253021

IUPAC(3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2cccc(OC(F)(F)F)c2)cs1
InChIInChI=1S/C22H19F3N2O4S/c1-27(20(30)16(12-19(28)29)10-14-6-3-2-4-7-14)21-26-18(13-32-21)15-8-5-9-17(11-15)31-22(23,24)25/h2-9,11,13,16H,10,12H2,1H3,(H,28,29)/t16-/m1/s1
InChIKeyVXKKLKXXTJKWNA-MRXNPFEDSA-N
MW464.47 g/mol
LogP5.01
Rot. Bonds8

About (3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53253021) has the molecular formula C22H19F3N2O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID53253021
Molecular FormulaC22H19F3N2O4S
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC Name(3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2cccc(OC(F)(F)F)c2)cs1
InChIInChI=1S/C22H19F3N2O4S/c1-27(20(30)16(12-19(28)29)10-14-6-3-2-4-7-14)21-26-18(13-32-21)15-8-5-9-17(11-15)31-22(23,24)25/h2-9,11,13,16H,10,12H2,1H3,(H,28,29)/t16-/m1/s1
InChIKeyVXKKLKXXTJKWNA-MRXNPFEDSA-N
XLogP5.01
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 53253021) is (3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2cccc(OC(F)(F)F)c2)cs1.
What is the InChIKey of (3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is VXKKLKXXTJKWNA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H19F3N2O4S/c1-27(20(30)16(12-19(28)29)10-14-6-3-2-4-7-14)21-26-18(13-32-21)15-8-5-9-17(11-15)31-22(23,24)25/h2-9,11,13,16H,10,12H2,1H3,(H,28,29)/t16-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 464.47 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53253021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).