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

C23H30Cl2N2O2S — CID 166023342

IUPAC3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)CC2CCCCC2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H30Cl2N2O2S/c1-15(2)12-20-22(17-8-9-18(24)19(25)13-17)26-23(30-20)27(11-10-21(28)29)14-16-6-4-3-5-7-16/h8-9,13,15-16H,3-7,10-12,14H2,1-2H3,(H,28,29)
InChIKeyGVHWLQWJDFYATN-UHFFFAOYSA-N
MW469.48 g/mol
LogP7.18
Rot. Bonds9

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

3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 166023342) has the molecular formula C23H30Cl2N2O2S and a molecular weight of 469.48 g/mol. Its IUPAC name is 3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID166023342
Molecular FormulaC23H30Cl2N2O2S
Molecular Weight469.48 g/mol
Exact Mass468.14
IUPAC Name3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)CC2CCCCC2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H30Cl2N2O2S/c1-15(2)12-20-22(17-8-9-18(24)19(25)13-17)26-23(30-20)27(11-10-21(28)29)14-16-6-4-3-5-7-16/h8-9,13,15-16H,3-7,10-12,14H2,1-2H3,(H,28,29)
InChIKeyGVHWLQWJDFYATN-UHFFFAOYSA-N
XLogP7.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 166023342) is 3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)CC2CCCCC2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is GVHWLQWJDFYATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2O2S/c1-15(2)12-20-22(17-8-9-18(24)19(25)13-17)26-23(30-20)27(11-10-21(28)29)14-16-6-4-3-5-7-16/h8-9,13,15-16H,3-7,10-12,14H2,1-2H3,(H,28,29).
What are the key properties of 3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 469.48 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 166023342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).