2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid

C16H16F2N2O2S — CID 122100426

IUPAC2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1nc(-c2c(F)cccc2F)cs1)C1CC1
InChIInChI=1S/C16H16F2N2O2S/c1-9(16(21)22)20(10-5-6-10)7-14-19-13(8-23-14)15-11(17)3-2-4-12(15)18/h2-4,8-10H,5-7H2,1H3,(H,21,22)
InChIKeyWVJHERGSQYDIDC-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.53
Rot. Bonds6

About 2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid

2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid (PubChem CID 122100426) has the molecular formula C16H16F2N2O2S and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid
PubChem CID122100426
Molecular FormulaC16H16F2N2O2S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Name2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1nc(-c2c(F)cccc2F)cs1)C1CC1
InChIInChI=1S/C16H16F2N2O2S/c1-9(16(21)22)20(10-5-6-10)7-14-19-13(8-23-14)15-11(17)3-2-4-12(15)18/h2-4,8-10H,5-7H2,1H3,(H,21,22)
InChIKeyWVJHERGSQYDIDC-UHFFFAOYSA-N
XLogP3.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid (CID 122100426) is 2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid is CC(C(=O)O)N(Cc1nc(-c2c(F)cccc2F)cs1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid?
The InChIKey is WVJHERGSQYDIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2S/c1-9(16(21)22)20(10-5-6-10)7-14-19-13(8-23-14)15-11(17)3-2-4-12(15)18/h2-4,8-10H,5-7H2,1H3,(H,21,22).
What are the key properties of 2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid?
2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid has a molecular weight of 338.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 122100426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).