(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid

C13H16F3NO2S — CID 106442601

IUPAC(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1cccc(C(F)(F)F)c1)[C@H](N)C(=O)O
InChIInChI=1S/C13H16F3NO2S/c1-12(2,10(17)11(18)19)20-7-8-4-3-5-9(6-8)13(14,15)16/h3-6,10H,7,17H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyKANPJWACPOYMMC-SNVBAGLBSA-N
MW307.34 g/mol
LogP3.13
Rot. Bonds5

About (2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid

(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid (PubChem CID 106442601) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
PubChem CID106442601
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1cccc(C(F)(F)F)c1)[C@H](N)C(=O)O
InChIInChI=1S/C13H16F3NO2S/c1-12(2,10(17)11(18)19)20-7-8-4-3-5-9(6-8)13(14,15)16/h3-6,10H,7,17H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyKANPJWACPOYMMC-SNVBAGLBSA-N
XLogP3.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443915
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722
1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 65132993
(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443476
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid (CID 106442601) is (2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid is CC(C)(SCc1cccc(C(F)(F)F)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid?
The InChIKey is KANPJWACPOYMMC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-12(2,10(17)11(18)19)20-7-8-4-3-5-9(6-8)13(14,15)16/h3-6,10H,7,17H2,1-2H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid?
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid has a molecular weight of 307.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 106442601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).