(2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid

C10H18F3NO4S — CID 83067802

IUPAC(2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-7(2)6-8(9(15)16)14-19(17,18)5-3-4-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyUFXDGBUSKGBSAE-QMMMGPOBSA-N
MW305.32 g/mol
LogP1.75
Rot. Bonds8

About (2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid

(2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid (PubChem CID 83067802) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is (2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
PubChem CID83067802
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name(2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-7(2)6-8(9(15)16)14-19(17,18)5-3-4-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyUFXDGBUSKGBSAE-QMMMGPOBSA-N
XLogP1.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 61156557
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CID 5247422
3-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 43361323
N-(Trifluoromethylsulfonyl)-L-isoleucine
CID 61136297
(2S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
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CID 88045967
(2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium
CID 126744510
4-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium
CID 175516167
(2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175943658
(2S)-2-(2,2-difluoropropylsulfonylamino)-3,3-dimethylbutanoic acid
CID 178440161
4-Methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid
CID 10525761

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid (CID 83067802) is (2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid is CC(C)C[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The InChIKey is UFXDGBUSKGBSAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-7(2)6-8(9(15)16)14-19(17,18)5-3-4-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
(2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid has a molecular weight of 305.32 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid is sourced from PubChem (CID 83067802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).