pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate

C19H29F7N2O4S2 — CID 91694285

IUPACpentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H29F7N2O4S2/c1-4-5-6-9-32-15(30)13(8-11-34-3)27-14(29)12(7-10-33-2)28-16(31)17(20,21)18(22,23)19(24,25)26/h12-13H,4-11H2,1-3H3,(H,27,29)(H,28,31)
InChIKeyALECNXNWJGRPCE-UHFFFAOYSA-N
MW546.57 g/mol
LogP4.03
Rot. Bonds16

About pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate

pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91694285) has the molecular formula C19H29F7N2O4S2 and a molecular weight of 546.57 g/mol. Its IUPAC name is pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID91694285
Molecular FormulaC19H29F7N2O4S2
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Namepentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H29F7N2O4S2/c1-4-5-6-9-32-15(30)13(8-11-34-3)27-14(29)12(7-10-33-2)28-16(31)17(20,21)18(22,23)19(24,25)26/h12-13H,4-11H2,1-3H3,(H,27,29)(H,28,31)
InChIKeyALECNXNWJGRPCE-UHFFFAOYSA-N
XLogP4.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
ethyl (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoate
CID 44390844
l-Methionine, n-heptafluorobutyryl-, isobutyl ester
CID 13743578
l-Methionine, n-pentafluoropropionyl-, propyl ester
CID 13783254
Methionine, N-(trifluoroacetyl)-, butyl ester, L-
CID 13783317
l-Methionine, n-heptafluorobutyryl-, butyl ester
CID 85947036
l-Methionine, n-pentafluoropropionyl-, ethyl ester
CID 86238576
l-Methionine, n-pentafluoropropionyl-, butyl ester
CID 86238596
l-Methionine, n-heptafluorobutyryl-, ethyl ester
CID 86238650
l-Methionine, n-heptafluorobutyryl-, isohexyl ester
CID 91691542
l-Methionine, n-pentafluoropropionyl-, isobutyl ester
CID 91694298
N-(Heptafluorobutyryl)methionine propyl ester
CID 91694300

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate (CID 91694285) is pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate is CCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is ALECNXNWJGRPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F7N2O4S2/c1-4-5-6-9-32-15(30)13(8-11-34-3)27-14(29)12(7-10-33-2)28-16(31)17(20,21)18(22,23)19(24,25)26/h12-13H,4-11H2,1-3H3,(H,27,29)(H,28,31).
What are the key properties of pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 546.57 g/mol, XLogP of 4.03, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91694285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).