methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C26H44F3NO3S — CID 15003219

IUPACmethyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCCCCCCCCCC#CC(CCCCC)SCC(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C26H44F3NO3S/c1-4-6-8-9-10-11-12-13-14-15-16-18-20-22(19-17-7-5-2)34-21-23(24(31)33-3)30-25(32)26(27,28)29/h22-23H,4-17,19,21H2,1-3H3,(H,30,32)
InChIKeyYXMOSSQFGQFZGO-UHFFFAOYSA-N
MW507.70 g/mol
LogP7.20
Rot. Bonds19

About methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 15003219) has the molecular formula C26H44F3NO3S and a molecular weight of 507.70 g/mol. Its IUPAC name is methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID15003219
Molecular FormulaC26H44F3NO3S
Molecular Weight507.70 g/mol
Exact Mass507.30
IUPAC Namemethyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCCCCCCCCCC#CC(CCCCC)SCC(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C26H44F3NO3S/c1-4-6-8-9-10-11-12-13-14-15-16-18-20-22(19-17-7-5-2)34-21-23(24(31)33-3)30-25(32)26(27,28)29/h22-23H,4-17,19,21H2,1-3H3,(H,30,32)
InChIKeyYXMOSSQFGQFZGO-UHFFFAOYSA-N
XLogP7.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 57124544
methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate
CID 10494353
methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 118855769
methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
CID 87615044
methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 102385977
methyl 2-acetamidooctanoate
CID 6429509
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830
2,2,2-trifluoro-N-(1-hydroxyoctadecan-2-yl)acetamide
CID 90333790
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812

Frequently Asked Questions

What is the IUPAC name of methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 15003219) is methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CCCCCCCCCCCCC#CC(CCCCC)SCC(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is YXMOSSQFGQFZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F3NO3S/c1-4-6-8-9-10-11-12-13-14-15-16-18-20-22(19-17-7-5-2)34-21-23(24(31)33-3)30-25(32)26(27,28)29/h22-23H,4-17,19,21H2,1-3H3,(H,30,32).
What are the key properties of methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 507.70 g/mol, XLogP of 7.20, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 15003219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).