[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate

C15H25F3N4O8 — CID 154702465

About [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 154702465) has the molecular formula C15H25F3N4O8 and a molecular weight of 446.38 g/mol. Its IUPAC name is [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 154702465
• Molecular Formula: C15H25F3N4O8
• Molecular Weight: 446.38 g/mol
• Exact Mass: 446.16
• IUPAC Name: [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate
• SMILES: CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C13H24N4O6.C2HF3O2/c1-6(2)10(14)12(21)15-4-9(19)17-8(5-18)11(20)16-7(3)13(22)23;3-2(4,5)1(6)7/h6-8,10,18H,4-5,14H2,1-3H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23);(H,6,7)/t7-,8-,10-;/m0./s1
• InChIKey: LHPOZQUUKHUGEM-KBMNZXMKSA-N
• XLogP: -4.27
• TPSA: 212.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate (CID 154702465) is [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate is CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O.O=C([O-])C(F)(F)F.

What is the InChIKey of [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?

The InChIKey is LHPOZQUUKHUGEM-KBMNZXMKSA-N. The full InChI is InChI=1S/C13H24N4O6.C2HF3O2/c1-6(2)10(14)12(21)15-4-9(19)17-8(5-18)11(20)16-7(3)13(22)23;3-2(4,5)1(6)7/h6-8,10,18H,4-5,14H2,1-3H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23);(H,6,7)/t7-,8-,10-;/m0./s1.

What are the key properties of [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?

[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 446.38 g/mol, XLogP of -4.27, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 154702465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).