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

C22H22Cl2N2O2S — CID 156848944

IUPAC3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)c1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O2S/c1-14(2)21-20(16-8-9-17(23)18(24)12-16)25-22(29-21)26(11-10-19(27)28)13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,28)
InChIKeyMHHALIAWAJXLNE-UHFFFAOYSA-N
MW449.40 g/mol
LogP6.72
Rot. Bonds8

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

3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156848944) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is 3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156848944
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC Name3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)c1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O2S/c1-14(2)21-20(16-8-9-17(23)18(24)12-16)25-22(29-21)26(11-10-19(27)28)13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,28)
InChIKeyMHHALIAWAJXLNE-UHFFFAOYSA-N
XLogP6.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (CID 156848944) is 3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)c1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is MHHALIAWAJXLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c1-14(2)21-20(16-8-9-17(23)18(24)12-16)25-22(29-21)26(11-10-19(27)28)13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,28).
What are the key properties of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
3-[benzyl-[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 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156848944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).