ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate

C13H17F3N2O4S — CID 52511340

IUPACethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C[C@@](O)(c1nc(C)cs1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O4S/c1-4-22-10(20)8(3)18-9(19)5-12(21,13(14,15)16)11-17-7(2)6-23-11/h6,8,21H,4-5H2,1-3H3,(H,18,19)/t8-,12+/m0/s1
InChIKeyNTZHDIYAGQZTHV-QPUJVOFHSA-N
MW354.35 g/mol
LogP1.66
Rot. Bonds6

About ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate

ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate (PubChem CID 52511340) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate
PubChem CID52511340
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Nameethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C[C@@](O)(c1nc(C)cs1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O4S/c1-4-22-10(20)8(3)18-9(19)5-12(21,13(14,15)16)11-17-7(2)6-23-11/h6,8,21H,4-5H2,1-3H3,(H,18,19)/t8-,12+/m0/s1
InChIKeyNTZHDIYAGQZTHV-QPUJVOFHSA-N
XLogP1.66
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate (CID 52511340) is ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)C[C@@](O)(c1nc(C)cs1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate?
The InChIKey is NTZHDIYAGQZTHV-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c1-4-22-10(20)8(3)18-9(19)5-12(21,13(14,15)16)11-17-7(2)6-23-11/h6,8,21H,4-5H2,1-3H3,(H,18,19)/t8-,12+/m0/s1.
What are the key properties of ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate?
ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate has a molecular weight of 354.35 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate is sourced from PubChem (CID 52511340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).