propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate

C12H16F7NO3S — CID 548343

IUPACpropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F7NO3S/c1-3-5-23-8(21)7(4-6-24-2)20-9(22)10(13,14)11(15,16)12(17,18)19/h7H,3-6H2,1-2H3,(H,20,22)
InChIKeyDXEDYBBAJBCCRO-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.01
Rot. Bonds9

About propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate

propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (PubChem CID 548343) has the molecular formula C12H16F7NO3S and a molecular weight of 387.32 g/mol. Its IUPAC name is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
PubChem CID548343
Molecular FormulaC12H16F7NO3S
Molecular Weight387.32 g/mol
Exact Mass387.07
IUPAC Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F7NO3S/c1-3-5-23-8(21)7(4-6-24-2)20-9(22)10(13,14)11(15,16)12(17,18)19/h7H,3-6H2,1-2H3,(H,20,22)
InChIKeyDXEDYBBAJBCCRO-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
2-(2-Amino-acetylamino)-4-methylsulfanyl-butyric acid ethyl ester hydrochloride
CID 6603394
L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
ethyl (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoate
CID 44390844
N-Trifluoroacetyl-L-methionine methyl ester
CID 11529009
methyl (2R)-2-acetamido-3-(trifluoromethylsulfanyl)propanoate
CID 101665140
N-acetyl-L-methionine ethyl ester
CID 7018240
Methionine, N-acetyl-, methyl ester
CID 537216
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702
l-Methionine, n-heptafluorobutyryl-, isobutyl ester
CID 13743578
l-Methionine, n-pentafluoropropionyl-, propyl ester
CID 13783254
Methionine, N-(trifluoroacetyl)-, butyl ester, L-
CID 13783317

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (CID 548343) is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is CCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is DXEDYBBAJBCCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7NO3S/c1-3-5-23-8(21)7(4-6-24-2)20-9(22)10(13,14)11(15,16)12(17,18)19/h7H,3-6H2,1-2H3,(H,20,22).
What are the key properties of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 387.32 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 548343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).