bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride

C36H50ClF3N4O12 — CID 157057895

About bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride

bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride (PubChem CID 157057895) has the molecular formula C36H50ClF3N4O12 and a molecular weight of 823.26 g/mol. Its IUPAC name is bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride.

Molecular Properties

• Compound Name: bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride
• PubChem CID: 157057895
• Molecular Formula: C36H50ClF3N4O12
• Molecular Weight: 823.26 g/mol
• Exact Mass: 822.31
• IUPAC Name: bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride
• SMILES: CC(C)C(=O)Oc1ccc(C[C@H]([NH3+])C(N)=O)cc1OC(=O)C(C)C.CC(C)C(=O)Oc1ccc(C[C@H]([NH3+])C(N)=O)cc1OC(=O)C(C)C.O=C([O-])C(F)(F)F.[Cl-]
• InChI: InChI=1S/2C17H24N2O5.C2HF3O2.ClH/c2*1-9(2)16(21)23-13-6-5-11(7-12(18)15(19)20)8-14(13)24-17(22)10(3)4;3-2(4,5)1(6)7;/h2*5-6,8-10,12H,7,18H2,1-4H3,(H2,19,20);(H,6,7);1H/t2*12-;;/m00../s1
• InChIKey: AAYYWZWFBWIKJY-XOCLESOZSA-N
• XLogP: -2.80
• TPSA: 286.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.26
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride?

The IUPAC name of bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride (CID 157057895) is bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride.

What is the SMILES notation for bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride?

The canonical SMILES for bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride is CC(C)C(=O)Oc1ccc(C[C@H]([NH3+])C(N)=O)cc1OC(=O)C(C)C.CC(C)C(=O)Oc1ccc(C[C@H]([NH3+])C(N)=O)cc1OC(=O)C(C)C.O=C([O-])C(F)(F)F.[Cl-].

What is the InChIKey of bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride?

The InChIKey is AAYYWZWFBWIKJY-XOCLESOZSA-N. The full InChI is InChI=1S/2C17H24N2O5.C2HF3O2.ClH/c2*1-9(2)16(21)23-13-6-5-11(7-12(18)15(19)20)8-14(13)24-17(22)10(3)4;3-2(4,5)1(6)7;/h2*5-6,8-10,12H,7,18H2,1-4H3,(H2,19,20);(H,6,7);1H/t2*12-;;/m00../s1.

What are the key properties of bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride?

bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride has a molecular weight of 823.26 g/mol, XLogP of -2.80, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride is sourced from PubChem (CID 157057895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).