(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C20H16Cl2N2O3S — CID 46234570

IUPAC(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIInChI=1S/C20H16Cl2N2O3S/c21-14-6-7-16(22)15(10-14)17-11-28-20(23-17)24-19(27)13(9-18(25)26)8-12-4-2-1-3-5-12/h1-7,10-11,13H,8-9H2,(H,25,26)(H,23,24,27)/t13-/m1/s1
InChIKeyLWBNSFLGFUBUAB-CYBMUJFWSA-N
MW435.33 g/mol
LogP5.39
Rot. Bonds7

About (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 46234570) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID46234570
Molecular FormulaC20H16Cl2N2O3S
Molecular Weight435.33 g/mol
Exact Mass434.03
IUPAC Name(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIInChI=1S/C20H16Cl2N2O3S/c21-14-6-7-16(22)15(10-14)17-11-28-20(23-17)24-19(27)13(9-18(25)26)8-12-4-2-1-3-5-12/h1-7,10-11,13H,8-9H2,(H,25,26)(H,23,24,27)/t13-/m1/s1
InChIKeyLWBNSFLGFUBUAB-CYBMUJFWSA-N
XLogP5.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-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

Related Compounds

3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 75180787
3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75992807
3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 87311038
2-benzylsulfanyl-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23998455
(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
(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
CID 7340434
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 43951199
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-methylsulfanylbenzamide
CID 41154126
3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 123465944
2-bromo-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856308
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209504

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 46234570) is (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1.
What is the InChIKey of (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is LWBNSFLGFUBUAB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c21-14-6-7-16(22)15(10-14)17-11-28-20(23-17)24-19(27)13(9-18(25)26)8-12-4-2-1-3-5-12/h1-7,10-11,13H,8-9H2,(H,25,26)(H,23,24,27)/t13-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 435.33 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 46234570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).