(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

C13H15F3NO4S- — CID 2341191

IUPAC(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCC[C@@H](C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-]
InChIInChI=1S/C13H16F3NO4S/c1-3-8(2)11(12(18)19)17-22(20,21)10-6-4-5-9(7-10)13(14,15)16/h4-8,11,17H,3H2,1-2H3,(H,18,19)/p-1/t8-,11+/m1/s1
InChIKeyKZQQUBYIRNCQIL-KCJUWKMLSA-M
MW338.33 g/mol
LogP1.15
Rot. Bonds6

About (2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (PubChem CID 2341191) has the molecular formula C13H15F3NO4S- and a molecular weight of 338.33 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
PubChem CID2341191
Molecular FormulaC13H15F3NO4S-
Molecular Weight338.33 g/mol
Exact Mass338.07
IUPAC Name(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCC[C@@H](C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-]
InChIInChI=1S/C13H16F3NO4S/c1-3-8(2)11(12(18)19)17-22(20,21)10-6-4-5-9(7-10)13(14,15)16/h4-8,11,17H,3H2,1-2H3,(H,18,19)/p-1/t8-,11+/m1/s1
InChIKeyKZQQUBYIRNCQIL-KCJUWKMLSA-M
XLogP1.15
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 93032531
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235
(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate
CID 2241578
4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4002239
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 42972090
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 4006993
(2R,3R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylpentanoate
CID 7448572
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 4786599
N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 51566572

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The IUPAC name of (2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (CID 2341191) is (2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for (2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The canonical SMILES for (2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-].
What is the InChIKey of (2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The InChIKey is KZQQUBYIRNCQIL-KCJUWKMLSA-M. The full InChI is InChI=1S/C13H16F3NO4S/c1-3-8(2)11(12(18)19)17-22(20,21)10-6-4-5-9(7-10)13(14,15)16/h4-8,11,17H,3H2,1-2H3,(H,18,19)/p-1/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate has a molecular weight of 338.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 2341191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).