3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid

C15H21F3N2O4S — CID 119190778

IUPAC3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid
SMILESCc1csc(C(O)(CC(=O)N(CCC(=O)O)CC(C)C)C(F)(F)F)n1
InChIInChI=1S/C15H21F3N2O4S/c1-9(2)7-20(5-4-12(22)23)11(21)6-14(24,15(16,17)18)13-19-10(3)8-25-13/h8-9,24H,4-7H2,1-3H3,(H,22,23)
InChIKeyUFLSOUBGBCGENI-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.55
Rot. Bonds8

About 3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid

3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid (PubChem CID 119190778) has the molecular formula C15H21F3N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid
PubChem CID119190778
Molecular FormulaC15H21F3N2O4S
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Name3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid
SMILESCc1csc(C(O)(CC(=O)N(CCC(=O)O)CC(C)C)C(F)(F)F)n1
InChIInChI=1S/C15H21F3N2O4S/c1-9(2)7-20(5-4-12(22)23)11(21)6-14(24,15(16,17)18)13-19-10(3)8-25-13/h8-9,24H,4-7H2,1-3H3,(H,22,23)
InChIKeyUFLSOUBGBCGENI-UHFFFAOYSA-N
XLogP2.55
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid (CID 119190778) is 3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid is Cc1csc(C(O)(CC(=O)N(CCC(=O)O)CC(C)C)C(F)(F)F)n1.
What is the InChIKey of 3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid?
The InChIKey is UFLSOUBGBCGENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O4S/c1-9(2)7-20(5-4-12(22)23)11(21)6-14(24,15(16,17)18)13-19-10(3)8-25-13/h8-9,24H,4-7H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid?
3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid has a molecular weight of 382.40 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 119190778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).