(2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid

C7H13F2NO4S — CID 28606784

IUPAC(2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-3-4(2)5(6(11)12)10-15(13,14)7(8)9/h4-5,7,10H,3H2,1-2H3,(H,11,12)/t4-,5-/m0/s1
InChIKeyWLCJMTJPWFGPEN-WHFBIAKZSA-N
MW245.25 g/mol
LogP0.63
Rot. Bonds6

About (2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid

(2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid (PubChem CID 28606784) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is (2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
PubChem CID28606784
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Name(2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-3-4(2)5(6(11)12)10-15(13,14)7(8)9/h4-5,7,10H,3H2,1-2H3,(H,11,12)/t4-,5-/m0/s1
InChIKeyWLCJMTJPWFGPEN-WHFBIAKZSA-N
XLogP0.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
CID 61173996
(2S)-3-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977898
(2S)-3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]pentanoic acid
CID 54947569
2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-methylpentanoic acid
CID 61359142
(2S,3S)-3-methyl-2-(2-methylpropylsulfamoylamino)pentanoic acid
CID 104978587
3-methyl-2-[[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylamino]pentanoic acid
CID 163654700
2-(cyclopentylsulfonylamino)-3-methylpentanoic acid
CID 105360683
(2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid
CID 122069875
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
(2S,3S)-3-methyl-2-(pyrrolidin-1-ylsulfonylamino)pentanoic acid
CID 28784129
methyl 3-methyl-2-(propan-2-ylsulfonylamino)pentanoate
CID 64585319
(2S)-3-methyl-2-(piperidin-1-ylsulfonylamino)pentanoic acid
CID 61173835

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid (CID 28606784) is (2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of (2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid?
The InChIKey is WLCJMTJPWFGPEN-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-3-4(2)5(6(11)12)10-15(13,14)7(8)9/h4-5,7,10H,3H2,1-2H3,(H,11,12)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid?
(2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid has a molecular weight of 245.25 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 28606784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).