methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C15H22F3NO4S — CID 57124544

IUPACmethyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCCC(O)C#CCSCC(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C15H22F3NO4S/c1-3-4-5-7-11(20)8-6-9-24-10-12(13(21)23-2)19-14(22)15(16,17)18/h11-12,20H,3-5,7,9-10H2,1-2H3,(H,19,22)
InChIKeyJUCUKEHNISBDIQ-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.88
Rot. Bonds9

About methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 57124544) has the molecular formula C15H22F3NO4S and a molecular weight of 369.41 g/mol. Its IUPAC name is methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID57124544
Molecular FormulaC15H22F3NO4S
Molecular Weight369.41 g/mol
Exact Mass369.12
IUPAC Namemethyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCCC(O)C#CCSCC(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C15H22F3NO4S/c1-3-4-5-7-11(20)8-6-9-24-10-12(13(21)23-2)19-14(22)15(16,17)18/h11-12,20H,3-5,7,9-10H2,1-2H3,(H,19,22)
InChIKeyJUCUKEHNISBDIQ-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 15003219
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 (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 102385977
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830
methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 134916413
2,2,2-trifluoro-N-(1-hydroxyoctadecan-2-yl)acetamide
CID 90333790
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
acetic acid;1-bromonon-2-yn-4-ol
CID 71364762

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 57124544) is methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CCCCCC(O)C#CCSCC(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is JUCUKEHNISBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO4S/c1-3-4-5-7-11(20)8-6-9-24-10-12(13(21)23-2)19-14(22)15(16,17)18/h11-12,20H,3-5,7,9-10H2,1-2H3,(H,19,22).
What are the key properties of methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 369.41 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 57124544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).