[(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide

C7H11F3NO4S- — CID 102470557

IUPAC[(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide
SMILESCC[C@H](C)[C@H]([N-]S(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3NO4S/c1-3-4(2)5(6(12)13)11-16(14,15)7(8,9)10/h4-5H,3H2,1-2H3,(H,12,13)/q-1/t4-,5-/m0/s1
InChIKeyNUZWESXIUCYBDH-WHFBIAKZSA-N
MW262.23 g/mol
LogP1.71
Rot. Bonds5

About [(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide

[(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide (PubChem CID 102470557) has the molecular formula C7H11F3NO4S- and a molecular weight of 262.23 g/mol. Its IUPAC name is [(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide
PubChem CID102470557
Molecular FormulaC7H11F3NO4S-
Molecular Weight262.23 g/mol
Exact Mass262.04
IUPAC Name[(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide
SMILESCC[C@H](C)[C@H]([N-]S(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3NO4S/c1-3-4(2)5(6(12)13)11-16(14,15)7(8,9)10/h4-5H,3H2,1-2H3,(H,12,13)/q-1/t4-,5-/m0/s1
InChIKeyNUZWESXIUCYBDH-WHFBIAKZSA-N
XLogP1.71
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide
CID 177414276
3-methyl-2-(trifluoromethyl)pentanoic acid
CID 23571813
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021
[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide
CID 101404788
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid
CID 87479326
2-amino-3-methylpentanoic acid;sulfuric acid
CID 87083473
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950
[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
CID 59038139
3-ethyl-2-fluoro-2,4-dimethylhexanoic acid
CID 134225925
3-methyl-2-propylpentanoic acid
CID 54305821

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide (CID 102470557) is [(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide is CC[C@H](C)[C@H]([N-]S(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of [(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide?
The InChIKey is NUZWESXIUCYBDH-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H11F3NO4S/c1-3-4(2)5(6(12)13)11-16(14,15)7(8,9)10/h4-5H,3H2,1-2H3,(H,12,13)/q-1/t4-,5-/m0/s1.
What are the key properties of [(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide?
[(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide has a molecular weight of 262.23 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 102470557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).