(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

C22H24F3N3O4 — CID 10225909

IUPAC(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)c(C)c1
InChIInChI=1S/C22H24F3N3O4/c1-13-6-7-16(14(2)8-13)10-26-11-18(21(31)32)28-19(29)12-27-20(30)15-4-3-5-17(9-15)22(23,24)25/h3-9,18,26H,10-12H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t18-/m0/s1
InChIKeyIUGZYYHEZQQRHP-SFHVURJKSA-N
MW451.45 g/mol
LogP2.41
Rot. Bonds9

About (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 10225909) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID10225909
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)c(C)c1
InChIInChI=1S/C22H24F3N3O4/c1-13-6-7-16(14(2)8-13)10-26-11-18(21(31)32)28-19(29)12-27-20(30)15-4-3-5-17(9-15)22(23,24)25/h3-9,18,26H,10-12H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t18-/m0/s1
InChIKeyIUGZYYHEZQQRHP-SFHVURJKSA-N
XLogP2.41
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (CID 10225909) is (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is IUGZYYHEZQQRHP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-13-6-7-16(14(2)8-13)10-26-11-18(21(31)32)28-19(29)12-27-20(30)15-4-3-5-17(9-15)22(23,24)25/h3-9,18,26H,10-12H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t18-/m0/s1.
What are the key properties of (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 451.45 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10225909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).