tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid

C18H26F3N3O7 — CID 160876939

IUPACtert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)C(CCCCN)NC(=O)CN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O5.C2HF3O2/c1-16(2,3)24-15(23)11(6-4-5-9-17)18-12(20)10-19-13(21)7-8-14(19)22;3-2(4,5)1(6)7/h7-8,11H,4-6,9-10,17H2,1-3H3,(H,18,20);(H,6,7)
InChIKeyNQQYYEUEGHCKAU-UHFFFAOYSA-N
MW453.41 g/mol
LogP0.50
Rot. Bonds8

About tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid

tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid (PubChem CID 160876939) has the molecular formula C18H26F3N3O7 and a molecular weight of 453.41 g/mol. Its IUPAC name is tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid
PubChem CID160876939
Molecular FormulaC18H26F3N3O7
Molecular Weight453.41 g/mol
Exact Mass453.17
IUPAC Nametert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)C(CCCCN)NC(=O)CN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O5.C2HF3O2/c1-16(2,3)24-15(23)11(6-4-5-9-17)18-12(20)10-19-13(21)7-8-14(19)22;3-2(4,5)1(6)7/h7-8,11H,4-6,9-10,17H2,1-3H3,(H,18,20);(H,6,7)
InChIKeyNQQYYEUEGHCKAU-UHFFFAOYSA-N
XLogP0.50
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid (CID 160876939) is tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)C(CCCCN)NC(=O)CN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The InChIKey is NQQYYEUEGHCKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5.C2HF3O2/c1-16(2,3)24-15(23)11(6-4-5-9-17)18-12(20)10-19-13(21)7-8-14(19)22;3-2(4,5)1(6)7/h7-8,11H,4-6,9-10,17H2,1-3H3,(H,18,20);(H,6,7).
What are the key properties of tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 453.41 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160876939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).