[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate

C19H22F3N3O4 — CID 11189136

IUPAC[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESNC(=O)C[C@H]([NH3+])C(=O)NCCCc1cccc2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c18-15(11-16(19)21)17(22)20-10-4-8-13-7-3-6-12-5-1-2-9-14(12)13;3-2(4,5)1(6)7/h1-3,5-7,9,15H,4,8,10-11,18H2,(H2,19,21)(H,20,22);(H,6,7)/t15-;/m0./s1
InChIKeyJVQJOQBQFNMFTR-RSAXXLAASA-N
MW413.40 g/mol
LogP-0.33
Rot. Bonds7

About [(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 11189136) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is [(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID11189136
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESNC(=O)C[C@H]([NH3+])C(=O)NCCCc1cccc2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c18-15(11-16(19)21)17(22)20-10-4-8-13-7-3-6-12-5-1-2-9-14(12)13;3-2(4,5)1(6)7/h1-3,5-7,9,15H,4,8,10-11,18H2,(H2,19,21)(H,20,22);(H,6,7)/t15-;/m0./s1
InChIKeyJVQJOQBQFNMFTR-RSAXXLAASA-N
XLogP-0.33
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-naphthalen-1-ylpropylamino)acetamide;dihydrochloride
CID 69310962
4-amino-N-(3-naphthalen-1-ylpropyl)pent-4-enamide
CID 89353009
3-amino-N-(2-naphthalen-1-ylethyl)butanamide
CID 115154377
2-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115140997
2-amino-3-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115180118
N-(3-naphthalen-1-ylpropyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758624
2,2,2-trifluoro-N-(2-hydroxy-2-methyl-3-naphthalen-1-ylpropyl)acetamide
CID 87160915
2-amino-2-methyl-N-(2-naphthalen-1-ylethyl)pentanamide;hydrochloride
CID 119722534
(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide
CID 59971592
N,N'-bis(2-hydroxy-5-naphthalen-1-yl-2-propylpentyl)propanediamide
CID 66807814
N-(2-amino-2-oxoethyl)-2-naphthalen-1-ylacetamide
CID 9294847
3-naphthalen-1-ylpropyl carbamate
CID 175301350

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate (CID 11189136) is [(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate is NC(=O)C[C@H]([NH3+])C(=O)NCCCc1cccc2ccccc12.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is JVQJOQBQFNMFTR-RSAXXLAASA-N. The full InChI is InChI=1S/C17H21N3O2.C2HF3O2/c18-15(11-16(19)21)17(22)20-10-4-8-13-7-3-6-12-5-1-2-9-14(12)13;3-2(4,5)1(6)7/h1-3,5-7,9,15H,4,8,10-11,18H2,(H2,19,21)(H,20,22);(H,6,7)/t15-;/m0./s1.
What are the key properties of [(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 413.40 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11189136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).