[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C12H15F3N3O2+ — CID 9197525

IUPAC[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[C@@H](C(N)=O)[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3N3O2/c1-6(12(16)20)18(2)5-9(19)17-8-4-3-7(13)10(14)11(8)15/h3-4,6H,5H2,1-2H3,(H2,16,20)(H,17,19)/p+1/t6-/m0/s1
InChIKeyGMMCSCNPZNNEGH-LURJTMIESA-O
MW290.26 g/mol
LogP-0.57
Rot. Bonds5

About [(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9197525) has the molecular formula C12H15F3N3O2+ and a molecular weight of 290.26 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9197525
Molecular FormulaC12H15F3N3O2+
Molecular Weight290.26 g/mol
Exact Mass290.11
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[C@@H](C(N)=O)[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3N3O2/c1-6(12(16)20)18(2)5-9(19)17-8-4-3-7(13)10(14)11(8)15/h3-4,6H,5H2,1-2H3,(H2,16,20)(H,17,19)/p+1/t6-/m0/s1
InChIKeyGMMCSCNPZNNEGH-LURJTMIESA-O
XLogP-0.57
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8551035
[2-(2-bromoanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2554905
methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550192
methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197570
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197933
[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223811
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550996
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9043075
2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid
CID 60839471
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9034558
methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197703

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9197525) is [(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is C[C@@H](C(N)=O)[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is GMMCSCNPZNNEGH-LURJTMIESA-O. The full InChI is InChI=1S/C12H14F3N3O2/c1-6(12(16)20)18(2)5-9(19)17-8-4-3-7(13)10(14)11(8)15/h3-4,6H,5H2,1-2H3,(H2,16,20)(H,17,19)/p+1/t6-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 290.26 g/mol, XLogP of -0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9197525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).