methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate

C23H26F3N3O4 — CID 10161975

IUPACmethyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3N3O4/c1-14-7-8-17(15(2)9-14)11-27-12-19(22(32)33-3)29-20(30)13-28-21(31)16-5-4-6-18(10-16)23(24,25)26/h4-10,19,27H,11-13H2,1-3H3,(H,28,31)(H,29,30)/t19-/m1/s1
InChIKeyVFBXQEUUDUQOBO-LJQANCHMSA-N
MW465.47 g/mol
LogP2.50
Rot. Bonds9

About methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate

methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate (PubChem CID 10161975) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate
PubChem CID10161975
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Namemethyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3N3O4/c1-14-7-8-17(15(2)9-14)11-27-12-19(22(32)33-3)29-20(30)13-28-21(31)16-5-4-6-18(10-16)23(24,25)26/h4-10,19,27H,11-13H2,1-3H3,(H,28,31)(H,29,30)/t19-/m1/s1
InChIKeyVFBXQEUUDUQOBO-LJQANCHMSA-N
XLogP2.50
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate (CID 10161975) is methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate is COC(=O)[C@@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate?
The InChIKey is VFBXQEUUDUQOBO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-14-7-8-17(15(2)9-14)11-27-12-19(22(32)33-3)29-20(30)13-28-21(31)16-5-4-6-18(10-16)23(24,25)26/h4-10,19,27H,11-13H2,1-3H3,(H,28,31)(H,29,30)/t19-/m1/s1.
What are the key properties of methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate?
methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 465.47 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 10161975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).