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

C21H19ClN2O3S — CID 46235794

IUPAC(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C21H19ClN2O3S/c1-24(21-23-18(13-28-21)16-9-5-6-10-17(16)22)20(27)15(12-19(25)26)11-14-7-3-2-4-8-14/h2-10,13,15H,11-12H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyOBDALOKUUNSYAK-OAHLLOKOSA-N
MW414.91 g/mol
LogP4.76
Rot. Bonds7

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

(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 46235794) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID46235794
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C21H19ClN2O3S/c1-24(21-23-18(13-28-21)16-9-5-6-10-17(16)22)20(27)15(12-19(25)26)11-14-7-3-2-4-8-14/h2-10,13,15H,11-12H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyOBDALOKUUNSYAK-OAHLLOKOSA-N
XLogP4.76
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 46235794) is (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is OBDALOKUUNSYAK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-24(21-23-18(13-28-21)16-9-5-6-10-17(16)22)20(27)15(12-19(25)26)11-14-7-3-2-4-8-14/h2-10,13,15H,11-12H2,1H3,(H,25,26)/t15-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 414.91 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 46235794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).