4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide

C13H23F3N2O2S2 — CID 134606802

IUPAC4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide
SMILESCC(=O)[C@H](C)N(C)C(CCSSCCCC(N)=O)C(F)(F)F
InChIInChI=1S/C13H23F3N2O2S2/c1-9(10(2)19)18(3)11(13(14,15)16)6-8-22-21-7-4-5-12(17)20/h9,11H,4-8H2,1-3H3,(H2,17,20)/t9-,11?/m0/s1
InChIKeyOYQYNBNJQLVALB-FTNKSUMCSA-N
MW360.47 g/mol
LogP2.86
Rot. Bonds11

About 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide

4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide (PubChem CID 134606802) has the molecular formula C13H23F3N2O2S2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide.

Molecular Properties

Compound Name4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide
PubChem CID134606802
Molecular FormulaC13H23F3N2O2S2
Molecular Weight360.47 g/mol
Exact Mass360.12
IUPAC Name4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide
SMILESCC(=O)[C@H](C)N(C)C(CCSSCCCC(N)=O)C(F)(F)F
InChIInChI=1S/C13H23F3N2O2S2/c1-9(10(2)19)18(3)11(13(14,15)16)6-8-22-21-7-4-5-12(17)20/h9,11H,4-8H2,1-3H3,(H2,17,20)/t9-,11?/m0/s1
InChIKeyOYQYNBNJQLVALB-FTNKSUMCSA-N
XLogP2.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one
CID 134600010
(2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid
CID 158834721
4-(methyldisulfanyl)butanamide
CID 163680091
[(2R)-6-amino-6-oxohexan-2-yl]azanide
CID 58593495
(4S)-4-(dimethylamino)-5-oxohexanamide
CID 59048247
(4S)-4-[tert-butyl(methyl)amino]-6,6-dimethyl-5-oxoheptanamide
CID 170423984
3-[(3-amino-3-oxopropyl)-methylamino]propanamide;bis(2-methylpropane)
CID 145273853
4-[2-(dimethylamino)ethyldisulfanyl]butanoyl fluoride
CID 142449725
4-(3-carboxypropyldisulfanyl)pentanoic acid
CID 171776176
1,1,1-trifluoro-N-methyl-N-propan-2-ylpentan-2-amine
CID 163257968
2-[(4-amino-1,1,1-trifluorobutan-2-yl)-butylamino]acetamide
CID 55002752
4-(2-methylphenyl)butanamide
CID 22103596

Frequently Asked Questions

What is the IUPAC name of 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide?
The IUPAC name of 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide (CID 134606802) is 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide.
What is the SMILES notation for 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide?
The canonical SMILES for 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide is CC(=O)[C@H](C)N(C)C(CCSSCCCC(N)=O)C(F)(F)F.
What is the InChIKey of 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide?
The InChIKey is OYQYNBNJQLVALB-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H23F3N2O2S2/c1-9(10(2)19)18(3)11(13(14,15)16)6-8-22-21-7-4-5-12(17)20/h9,11H,4-8H2,1-3H3,(H2,17,20)/t9-,11?/m0/s1.
What are the key properties of 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide?
4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide has a molecular weight of 360.47 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide is sourced from PubChem (CID 134606802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).