l-Methionine, n-heptafluorobutyryl-, butyl ester

C13H18F7NO3S — CID 85947036

IUPACbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)C(CCSC)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChIInChI=1S/C13H18F7NO3S/c1-3-4-6-24-9(22)8(5-7-25-2)21-10(23)11(14,15)12(16,17)13(18,19)20/h8H,3-7H2,1-2H3,(H,21,23)
InChIKeyRAYWSDPQZFLTFJ-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.20
Rot. Bonds11

About l-Methionine, n-heptafluorobutyryl-, butyl ester

l-Methionine, n-heptafluorobutyryl-, butyl ester (PubChem CID 85947036) has the molecular formula C13H18F7NO3S and a molecular weight of 401.34 g/mol. Its IUPAC name is butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namel-Methionine, n-heptafluorobutyryl-, butyl ester
PubChem CID85947036
Molecular FormulaC13H18F7NO3S
Molecular Weight401.34 g/mol
Exact Mass401.09
IUPAC Namebutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)C(CCSC)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChIInChI=1S/C13H18F7NO3S/c1-3-4-6-24-9(22)8(5-7-25-2)21-10(23)11(14,15)12(16,17)13(18,19)20/h8H,3-7H2,1-2H3,(H,21,23)
InChIKeyRAYWSDPQZFLTFJ-UHFFFAOYSA-N
XLogP4.20
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms25
Complexity457

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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 l-Methionine, n-heptafluorobutyryl-, butyl ester?
The IUPAC name of l-Methionine, n-heptafluorobutyryl-, butyl ester (CID 85947036) is butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for l-Methionine, n-heptafluorobutyryl-, butyl ester?
The canonical SMILES for l-Methionine, n-heptafluorobutyryl-, butyl ester is CCCCOC(=O)C(CCSC)NC(=O)C(C(C(F)(F)F)(F)F)(F)F.
What is the InChIKey of l-Methionine, n-heptafluorobutyryl-, butyl ester?
The InChIKey is RAYWSDPQZFLTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F7NO3S/c1-3-4-6-24-9(22)8(5-7-25-2)21-10(23)11(14,15)12(16,17)13(18,19)20/h8H,3-7H2,1-2H3,(H,21,23).
What are the key properties of l-Methionine, n-heptafluorobutyryl-, butyl ester?
l-Methionine, n-heptafluorobutyryl-, butyl ester has a molecular weight of 401.34 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for l-Methionine, n-heptafluorobutyryl-, butyl ester is sourced from PubChem (CID 85947036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).