[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid

C27H41F3N2O6 — CID 25113773

About [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid

[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 25113773) has the molecular formula C27H41F3N2O6 and a molecular weight of 546.63 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid
• PubChem CID: 25113773
• Molecular Formula: C27H41F3N2O6
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.29
• IUPAC Name: [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1cccc(C(C)C)c1OC(=O)CC1(CNC(=O)[C@@H](N)[C@@H](C)O)CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H40N2O4.C2HF3O2/c1-16(2)19-10-9-11-20(17(3)4)23(19)31-21(29)14-25(12-7-6-8-13-25)15-27-24(30)22(26)18(5)28;3-2(4,5)1(6)7/h9-11,16-18,22,28H,6-8,12-15,26H2,1-5H3,(H,27,30);(H,6,7)/t18-,22+;/m1./s1
• InChIKey: DAJKISABLHXLPA-MYXGOWFTSA-N
• XLogP: 4.64
• TPSA: 138.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid?

The IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid (CID 25113773) is [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid is CC(C)c1cccc(C(C)C)c1OC(=O)CC1(CNC(=O)[C@@H](N)[C@@H](C)O)CCCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid?

The InChIKey is DAJKISABLHXLPA-MYXGOWFTSA-N. The full InChI is InChI=1S/C25H40N2O4.C2HF3O2/c1-16(2)19-10-9-11-20(17(3)4)23(19)31-21(29)14-25(12-7-6-8-13-25)15-27-24(30)22(26)18(5)28;3-2(4,5)1(6)7/h9-11,16-18,22,28H,6-8,12-15,26H2,1-5H3,(H,27,30);(H,6,7)/t18-,22+;/m1./s1.

What are the key properties of [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid?

[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 546.63 g/mol, XLogP of 4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25113773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).