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

C12H16F7NO3S — CID 91694300

IUPACpropyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCOC(=O)[C@H](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)/t7-/m0/s1
InChIKeyDXEDYBBAJBCCRO-ZETCQYMHSA-N
MW387.32 g/mol
LogP3.01
Rot. Bonds9

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

propyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (PubChem CID 91694300) has the molecular formula C12H16F7NO3S and a molecular weight of 387.32 g/mol. Its IUPAC name is propyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
PubChem CID91694300
Molecular FormulaC12H16F7NO3S
Molecular Weight387.32 g/mol
Exact Mass387.07
IUPAC Namepropyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCOC(=O)[C@H](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)/t7-/m0/s1
InChIKeyDXEDYBBAJBCCRO-ZETCQYMHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of propyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (CID 91694300) is propyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for propyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for propyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is CCCOC(=O)[C@H](CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is DXEDYBBAJBCCRO-ZETCQYMHSA-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)/t7-/m0/s1.
What are the key properties of propyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
propyl (2S)-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 (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91694300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).