3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid

C11H14F3N3O3S — CID 79789120

IUPAC3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCc1ncsc1CN(C)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-6-7(21-5-15-6)4-17(3)9(20)16-10(2,8(18)19)11(12,13)14/h5H,4H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyHGPZALCPELOEIJ-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.00
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 79789120) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID79789120
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCc1ncsc1CN(C)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-6-7(21-5-15-6)4-17(3)9(20)16-10(2,8(18)19)11(12,13)14/h5H,4H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyHGPZALCPELOEIJ-UHFFFAOYSA-N
XLogP2.00
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid (CID 79789120) is 3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid is Cc1ncsc1CN(C)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is HGPZALCPELOEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-6-7(21-5-15-6)4-17(3)9(20)16-10(2,8(18)19)11(12,13)14/h5H,4H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79789120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).