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

C23H25FN2O2S — CID 166023314

IUPAC3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1cccc(F)c1
InChIInChI=1S/C23H25FN2O2S/c1-16(2)13-20-22(18-9-6-10-19(24)14-18)25-23(29-20)26(12-11-21(27)28)15-17-7-4-3-5-8-17/h3-10,14,16H,11-13,15H2,1-2H3,(H,27,28)
InChIKeyDHSLVCMOUJEYQF-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.63
Rot. Bonds9

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

3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 166023314) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID166023314
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1cccc(F)c1
InChIInChI=1S/C23H25FN2O2S/c1-16(2)13-20-22(18-9-6-10-19(24)14-18)25-23(29-20)26(12-11-21(27)28)15-17-7-4-3-5-8-17/h3-10,14,16H,11-13,15H2,1-2H3,(H,27,28)
InChIKeyDHSLVCMOUJEYQF-UHFFFAOYSA-N
XLogP5.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.63
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-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 166023314) is 3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1cccc(F)c1.
What is the InChIKey of 3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is DHSLVCMOUJEYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-16(2)13-20-22(18-9-6-10-19(24)14-18)25-23(29-20)26(12-11-21(27)28)15-17-7-4-3-5-8-17/h3-10,14,16H,11-13,15H2,1-2H3,(H,27,28).
What are the key properties of 3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 412.53 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 166023314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).