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

C24H26Cl2N2O2S — CID 156849299

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)CCc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl2N2O2S/c1-16(2)14-21-23(18-8-9-19(25)20(26)15-18)27-24(31-21)28(13-11-22(29)30)12-10-17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,29,30)
InChIKeySFJINPLLYKIBEM-UHFFFAOYSA-N
MW477.46 g/mol
LogP6.84
Rot. Bonds10

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

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid (PubChem CID 156849299) has the molecular formula C24H26Cl2N2O2S and a molecular weight of 477.46 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid
PubChem CID156849299
Molecular FormulaC24H26Cl2N2O2S
Molecular Weight477.46 g/mol
Exact Mass476.11
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)CCc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl2N2O2S/c1-16(2)14-21-23(18-8-9-19(25)20(26)15-18)27-24(31-21)28(13-11-22(29)30)12-10-17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,29,30)
InChIKeySFJINPLLYKIBEM-UHFFFAOYSA-N
XLogP6.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid (CID 156849299) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)CCc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid?
The InChIKey is SFJINPLLYKIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O2S/c1-16(2)14-21-23(18-8-9-19(25)20(26)15-18)27-24(31-21)28(13-11-22(29)30)12-10-17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,29,30).
What are the key properties of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid?
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid has a molecular weight of 477.46 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 156849299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).