(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid

C13H16F3NO2 — CID 11579962

IUPAC(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
SMILESCC(C)[C@H](N[C@H](c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-8(2)10(12(18)19)17-11(13(14,15)16)9-6-4-3-5-7-9/h3-8,10-11,17H,1-2H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyPIIIODYMJKDDQP-WDEREUQCSA-N
MW275.27 g/mol
LogP2.99
Rot. Bonds5

About (2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid

(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid (PubChem CID 11579962) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
PubChem CID11579962
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
SMILESCC(C)[C@H](N[C@H](c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-8(2)10(12(18)19)17-11(13(14,15)16)9-6-4-3-5-7-9/h3-8,10-11,17H,1-2H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyPIIIODYMJKDDQP-WDEREUQCSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid
CID 82312223
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
4-methyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]pentanamide
CID 52652867
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-2,2,2-trifluoroacetamide
CID 11097278
(2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid
CID 119369647
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
CID 69351071
2,2,2-trifluoro-N-[(1R)-1-(4-methylphenyl)ethyl]-1-phenylethanamine
CID 81348788
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 70317414
(2R)-2-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]ethanol
CID 10946349

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid (CID 11579962) is (2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid is CC(C)[C@H](N[C@H](c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid?
The InChIKey is PIIIODYMJKDDQP-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8(2)10(12(18)19)17-11(13(14,15)16)9-6-4-3-5-7-9/h3-8,10-11,17H,1-2H3,(H,18,19)/t10-,11+/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid has a molecular weight of 275.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 11579962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).