(2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H14F6N2O6S2 — CID 175943658

IUPAC(2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C)C[C@@H](N)C(=O)O.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H13NO2.C2HF6NO4S2/c1-4(2)3-5(7)6(8)9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5H,3,7H2,1-2H3,(H,8,9);9H/t5-;/m1./s1
InChIKeyOOOLOWWOTGYDDY-NUBCRITNSA-N
MW412.33 g/mol
LogP0.72
Rot. Bonds5

About (2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

(2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 175943658) has the molecular formula C8H14F6N2O6S2 and a molecular weight of 412.33 g/mol. Its IUPAC name is (2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name(2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID175943658
Molecular FormulaC8H14F6N2O6S2
Molecular Weight412.33 g/mol
Exact Mass412.02
IUPAC Name(2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C)C[C@@H](N)C(=O)O.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H13NO2.C2HF6NO4S2/c1-4(2)3-5(7)6(8)9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5H,3,7H2,1-2H3,(H,8,9);9H/t5-;/m1./s1
InChIKeyOOOLOWWOTGYDDY-NUBCRITNSA-N
XLogP0.72
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-trifluoromethanesulfonyl leucine
CID 61156557
2-Methanesulfonamido-4-methylpentanoic acid
CID 4961715
4-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 5247422
Methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate
CID 11845167
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
3-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 43361323
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
N-(Trifluoromethylsulfonyl)-L-isoleucine
CID 61136297
(2S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 61173473
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonamide
CID 88453816
trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate
CID 91014038
[(1S)-1-carboxy-3-methylbutyl]-(trifluoromethylsulfonyl)azanide
CID 102184905

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of (2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 175943658) is (2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for (2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for (2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CC(C)C[C@@H](N)C(=O)O.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is OOOLOWWOTGYDDY-NUBCRITNSA-N. The full InChI is InChI=1S/C6H13NO2.C2HF6NO4S2/c1-4(2)3-5(7)6(8)9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5H,3,7H2,1-2H3,(H,8,9);9H/t5-;/m1./s1.
What are the key properties of (2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
(2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 412.33 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 175943658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).