(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid

C12H20F3NO2 — CID 118176158

IUPAC(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid
SMILESC=CC(C)(C)[C@@H](N[C@H](C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-6-11(4,5)10(12(13,14)15)16-8(7(2)3)9(17)18/h6-8,10,16H,1H2,2-5H3,(H,17,18)/t8-,10+/m0/s1
InChIKeyVQSLGAXPVOGTGX-WCBMZHEXSA-N
MW267.29 g/mol
LogP2.83
Rot. Bonds6

About (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid

(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid (PubChem CID 118176158) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid
PubChem CID118176158
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid
SMILESC=CC(C)(C)[C@@H](N[C@H](C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-6-11(4,5)10(12(13,14)15)16-8(7(2)3)9(17)18/h6-8,10,16H,1H2,2-5H3,(H,17,18)/t8-,10+/m0/s1
InChIKeyVQSLGAXPVOGTGX-WCBMZHEXSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid (CID 118176158) is (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid is C=CC(C)(C)[C@@H](N[C@H](C(=O)O)C(C)C)C(F)(F)F.
What is the InChIKey of (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid?
The InChIKey is VQSLGAXPVOGTGX-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-6-11(4,5)10(12(13,14)15)16-8(7(2)3)9(17)18/h6-8,10,16H,1H2,2-5H3,(H,17,18)/t8-,10+/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoic acid is sourced from PubChem (CID 118176158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).