(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid

C9H16F3NO3S — CID 71560124

IUPAC(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCC(C)(C)[S@](=O)N[C@](C)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3S/c1-7(2,3)17(16)13-8(4,5-6(14)15)9(10,11)12/h13H,5H2,1-4H3,(H,14,15)/t8-,17+/m1/s1
InChIKeyCRHRTMDEAMIBNW-RBHXEPJQSA-N
MW275.29 g/mol
LogP1.83
Rot. Bonds4

About (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid

(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid (PubChem CID 71560124) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid
PubChem CID71560124
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCC(C)(C)[S@](=O)N[C@](C)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3S/c1-7(2,3)17(16)13-8(4,5-6(14)15)9(10,11)12/h13H,5H2,1-4H3,(H,14,15)/t8-,17+/m1/s1
InChIKeyCRHRTMDEAMIBNW-RBHXEPJQSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid?
The IUPAC name of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid (CID 71560124) is (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid.
What is the SMILES notation for (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid?
The canonical SMILES for (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid is CC(C)(C)[S@](=O)N[C@](C)(CC(=O)O)C(F)(F)F.
What is the InChIKey of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid?
The InChIKey is CRHRTMDEAMIBNW-RBHXEPJQSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c1-7(2,3)17(16)13-8(4,5-6(14)15)9(10,11)12/h13H,5H2,1-4H3,(H,14,15)/t8-,17+/m1/s1.
What are the key properties of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid?
(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid has a molecular weight of 275.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid is sourced from PubChem (CID 71560124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).