butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C19H28F6N2O6S — CID 534248

IUPACbutyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(CCSCC(NC(=O)C(F)(F)F)C(=O)OCCCC)NC(=O)C(F)(F)F
InChIInChI=1S/C19H28F6N2O6S/c1-3-5-8-32-14(28)12(26-16(30)18(20,21)22)7-10-34-11-13(15(29)33-9-6-4-2)27-17(31)19(23,24)25/h12-13H,3-11H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyRKBMKRLGTVFFDO-UHFFFAOYSA-N
MW526.50 g/mol
LogP2.89
Rot. Bonds15

About butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 534248) has the molecular formula C19H28F6N2O6S and a molecular weight of 526.50 g/mol. Its IUPAC name is butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID534248
Molecular FormulaC19H28F6N2O6S
Molecular Weight526.50 g/mol
Exact Mass526.16
IUPAC Namebutyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(CCSCC(NC(=O)C(F)(F)F)C(=O)OCCCC)NC(=O)C(F)(F)F
InChIInChI=1S/C19H28F6N2O6S/c1-3-5-8-32-14(28)12(26-16(30)18(20,21)22)7-10-34-11-13(15(29)33-9-6-4-2)27-17(31)19(23,24)25/h12-13H,3-11H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyRKBMKRLGTVFFDO-UHFFFAOYSA-N
XLogP2.89
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate 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
pivaloyl-S-(N'-acetylalanyl)-cysteine ethyl ester
CID 164458
N-Trifluoroacetyl-L-methionine methyl ester
CID 11529009
N-acetyl-L-methionine ethyl ester
CID 7018240
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 534248) is butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCOC(=O)C(CCSCC(NC(=O)C(F)(F)F)C(=O)OCCCC)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is RKBMKRLGTVFFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6N2O6S/c1-3-5-8-32-14(28)12(26-16(30)18(20,21)22)7-10-34-11-13(15(29)33-9-6-4-2)27-17(31)19(23,24)25/h12-13H,3-11H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 526.50 g/mol, XLogP of 2.89, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-butoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 534248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).