(1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide

C7H11F3NO4S- — CID 177414276

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

About (1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide

(1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide (PubChem CID 177414276) has the molecular formula C7H11F3NO4S- and a molecular weight of 262.23 g/mol. Its IUPAC name is (1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name(1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide
PubChem CID177414276
Molecular FormulaC7H11F3NO4S-
Molecular Weight262.23 g/mol
Exact Mass262.04
IUPAC Name(1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide
SMILESCC(C)CC([N-]S(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3NO4S/c1-4(2)3-5(6(12)13)11-16(14,15)7(8,9)10/h4-5H,3H2,1-2H3,(H,12,13)/q-1
InChIKeyBYQQGCQGJDRBJE-UHFFFAOYSA-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

[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide
CID 101404788
[(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide
CID 102470557
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
CID 124634079
(2R)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
CID 129371887
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950
(2R)-4-methyl-2-(3,3,3-trifluoropropylsulfonylamino)pentanoic acid
CID 122069291
4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
CID 157318706
(2R)-2-(fluoromethyl)-4-methylpentanoic acid
CID 129304901
2-[2-methylpropyl(trifluoromethylsulfonyl)amino]acetic acid
CID 63066774
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021
4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
CID 83068023

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide?
The IUPAC name of (1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide (CID 177414276) is (1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for (1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for (1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide is CC(C)CC([N-]S(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide?
The InChIKey is BYQQGCQGJDRBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3NO4S/c1-4(2)3-5(6(12)13)11-16(14,15)7(8,9)10/h4-5H,3H2,1-2H3,(H,12,13)/q-1.
What are the key properties of (1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide?
(1-carboxy-3-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 (1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 177414276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).