butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate

C17H27F5N2O4S2 — CID 91744883

IUPACbutyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
SMILESCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H27F5N2O4S2/c1-4-5-8-28-14(26)12(7-10-30-3)23-13(25)11(6-9-29-2)24-15(27)16(18,19)17(20,21)22/h11-12H,4-10H2,1-3H3,(H,23,25)(H,24,27)
InChIKeySHGKBWPJYDKWPW-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.00
Rot. Bonds14

About butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate

butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate (PubChem CID 91744883) has the molecular formula C17H27F5N2O4S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate.

Molecular Properties

Compound Namebutyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
PubChem CID91744883
Molecular FormulaC17H27F5N2O4S2
Molecular Weight482.54 g/mol
Exact Mass482.13
IUPAC Namebutyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
SMILESCCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H27F5N2O4S2/c1-4-5-8-28-14(26)12(7-10-30-3)23-13(25)11(6-9-29-2)24-15(27)16(18,19)17(20,21)22/h11-12H,4-10H2,1-3H3,(H,23,25)(H,24,27)
InChIKeySHGKBWPJYDKWPW-UHFFFAOYSA-N
XLogP3.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.00
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 butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
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
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-pentafluoropropionyl-, isobutyl ester
CID 91694298

Frequently Asked Questions

What is the IUPAC name of butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The IUPAC name of butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate (CID 91744883) is butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate.
What is the SMILES notation for butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The canonical SMILES for butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate is CCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The InChIKey is SHGKBWPJYDKWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F5N2O4S2/c1-4-5-8-28-14(26)12(7-10-30-3)23-13(25)11(6-9-29-2)24-15(27)16(18,19)17(20,21)22/h11-12H,4-10H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate has a molecular weight of 482.54 g/mol, XLogP of 3.00, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate is sourced from PubChem (CID 91744883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).