(2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid

C7H12F3NO4S — CID 61136297

IUPAC(2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-3-4(2)5(6(12)13)11-16(14,15)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)/t4-,5-/m0/s1
InChIKeyNTMGCZWMWCLEKS-WHFBIAKZSA-N
MW263.24 g/mol
LogP0.92
Rot. Bonds5

About (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid

(2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid (PubChem CID 61136297) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
PubChem CID61136297
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name(2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-3-4(2)5(6(12)13)11-16(14,15)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)/t4-,5-/m0/s1
InChIKeyNTMGCZWMWCLEKS-WHFBIAKZSA-N
XLogP0.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-5,5,5-trifluoro-3-methylpentanoic acid
CID 87452334
2-Amino-3-(trifluoromethyl)pentanoic acid
CID 334510
5,5,5-Trifluoroisoleucine
CID 12990634
(2S,3R)-2-amino-5,5,5-trifluoro-3-methylpentanoic acid
CID 86594487
N-trifluoromethanesulfonyl leucine
CID 61156557
(2S,3S)-Methyl 3-methyl-2-(trifluoromethylsulfonamido)pentanoate
CID 72183457
2-Methanesulfonamido-4-methylpentanoic acid
CID 4961715
methyl (2S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoate
CID 176425548
methyl (2S,3R)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoate
CID 176436275
methyl (2S)-2-cyclopropyl-2-(trifluoromethylsulfonylamino)acetate
CID 176436277
5,5-Difluoro-l-isoleucine
CID 177853095
(2S,3S)-2-amino-3-(trifluoromethyl)pentanoic acid
CID 92146942

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid (CID 61136297) is (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid is CC[C@H](C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid?
The InChIKey is NTMGCZWMWCLEKS-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-3-4(2)5(6(12)13)11-16(14,15)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid is sourced from PubChem (CID 61136297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).