2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid

C17H18F3N3O3S — CID 87374189

IUPAC2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid
SMILESC[C@H](C(=O)NC(C)(C)C(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C17H18F3N3O3S/c1-9(13(24)23-16(2,3)14(25)26)10-4-6-11(7-5-10)21-15-22-12(8-27-15)17(18,19)20/h4-9H,1-3H3,(H,21,22)(H,23,24)(H,25,26)/t9-/m0/s1
InChIKeyZDWQHULUUHNYJX-VIFPVBQESA-N
MW401.41 g/mol
LogP3.99
Rot. Bonds6

About 2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid

2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid (PubChem CID 87374189) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid
PubChem CID87374189
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid
SMILESC[C@H](C(=O)NC(C)(C)C(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C17H18F3N3O3S/c1-9(13(24)23-16(2,3)14(25)26)10-4-6-11(7-5-10)21-15-22-12(8-27-15)17(18,19)20/h4-9H,1-3H3,(H,21,22)(H,23,24)(H,25,26)/t9-/m0/s1
InChIKeyZDWQHULUUHNYJX-VIFPVBQESA-N
XLogP3.99
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid (CID 87374189) is 2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid is C[C@H](C(=O)NC(C)(C)C(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of 2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid?
The InChIKey is ZDWQHULUUHNYJX-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-9(13(24)23-16(2,3)14(25)26)10-4-6-11(7-5-10)21-15-22-12(8-27-15)17(18,19)20/h4-9H,1-3H3,(H,21,22)(H,23,24)(H,25,26)/t9-/m0/s1.
What are the key properties of 2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid?
2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 401.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 87374189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).