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

C22H22Cl2N2O2S — CID 156849044

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)c1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O2S/c1-13(2)20-19(15-8-9-17(23)18(24)11-15)26-22(29-20)25-12-16(21(27)28)10-14-6-4-3-5-7-14/h3-9,11,13,16H,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyBHHHVGDZYBHQEQ-UHFFFAOYSA-N
MW449.40 g/mol
LogP6.60
Rot. Bonds8

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

2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849044) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156849044
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC Name2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)c1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O2S/c1-13(2)20-19(15-8-9-17(23)18(24)11-15)26-22(29-20)25-12-16(21(27)28)10-14-6-4-3-5-7-14/h3-9,11,13,16H,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyBHHHVGDZYBHQEQ-UHFFFAOYSA-N
XLogP6.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849044) is 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)c1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is BHHHVGDZYBHQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c1-13(2)20-19(15-8-9-17(23)18(24)11-15)26-22(29-20)25-12-16(21(27)28)10-14-6-4-3-5-7-14/h3-9,11,13,16H,10,12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 449.40 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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