(2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C12H18F3NO3 — CID 156735707

IUPAC(2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC[C@@](CC1CCCCC1)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-11(10(18)19,16-9(17)12(13,14)15)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyRWKYSYUINHUONA-NSHDSACASA-N
MW281.27 g/mol
LogP2.48
Rot. Bonds4

About (2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

(2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 156735707) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID156735707
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name(2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC[C@@](CC1CCCCC1)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-11(10(18)19,16-9(17)12(13,14)15)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyRWKYSYUINHUONA-NSHDSACASA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 156735707) is (2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is C[C@@](CC1CCCCC1)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is RWKYSYUINHUONA-NSHDSACASA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-11(10(18)19,16-9(17)12(13,14)15)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
(2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 156735707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).