(2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid

C10H13F8NO2S — CID 87304829

IUPAC(2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid
SMILESCSCC[C@H](NC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)O
InChIInChI=1S/C10H13F8NO2S/c1-7(11,12)8(13,14)9(15,16)10(17,18)19-5(6(20)21)3-4-22-2/h5,19H,3-4H2,1-2H3,(H,20,21)/t5-/m0/s1
InChIKeyICTQKBPCQNEQDU-YFKPBYRVSA-N
MW363.27 g/mol
LogP3.30
Rot. Bonds9

About (2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid (PubChem CID 87304829) has the molecular formula C10H13F8NO2S and a molecular weight of 363.27 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid
PubChem CID87304829
Molecular FormulaC10H13F8NO2S
Molecular Weight363.27 g/mol
Exact Mass363.05
IUPAC Name(2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid
SMILESCSCC[C@H](NC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)O
InChIInChI=1S/C10H13F8NO2S/c1-7(11,12)8(13,14)9(15,16)10(17,18)19-5(6(20)21)3-4-22-2/h5,19H,3-4H2,1-2H3,(H,20,21)/t5-/m0/s1
InChIKeyICTQKBPCQNEQDU-YFKPBYRVSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
CID 87668434
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid (CID 87304829) is (2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid is CSCC[C@H](NC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid?
The InChIKey is ICTQKBPCQNEQDU-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H13F8NO2S/c1-7(11,12)8(13,14)9(15,16)10(17,18)19-5(6(20)21)3-4-22-2/h5,19H,3-4H2,1-2H3,(H,20,21)/t5-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid has a molecular weight of 363.27 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid is sourced from PubChem (CID 87304829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).