methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate

C25H28F3NO4 — CID 22856704

IUPACmethyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)c1cccc(C(F)(F)F)c1)Cc1ccccc1
InChIInChI=1S/C25H28F3NO4/c1-16(2)12-21(24(32)33-3)29-23(31)19(13-17-8-5-4-6-9-17)15-22(30)18-10-7-11-20(14-18)25(26,27)28/h4-11,14,16,19,21H,12-13,15H2,1-3H3,(H,29,31)/t19-,21-/m0/s1
InChIKeySOKBJQIOXUWPRH-FPOVZHCZSA-N
MW463.50 g/mol
LogP4.84
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate (PubChem CID 22856704) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate
PubChem CID22856704
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Namemethyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)c1cccc(C(F)(F)F)c1)Cc1ccccc1
InChIInChI=1S/C25H28F3NO4/c1-16(2)12-21(24(32)33-3)29-23(31)19(13-17-8-5-4-6-9-17)15-22(30)18-10-7-11-20(14-18)25(26,27)28/h4-11,14,16,19,21H,12-13,15H2,1-3H3,(H,29,31)/t19-,21-/m0/s1
InChIKeySOKBJQIOXUWPRH-FPOVZHCZSA-N
XLogP4.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate
CID 5162329
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 100935642
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 10625431
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate (CID 22856704) is methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)c1cccc(C(F)(F)F)c1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate?
The InChIKey is SOKBJQIOXUWPRH-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-16(2)12-21(24(32)33-3)29-23(31)19(13-17-8-5-4-6-9-17)15-22(30)18-10-7-11-20(14-18)25(26,27)28/h4-11,14,16,19,21H,12-13,15H2,1-3H3,(H,29,31)/t19-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate has a molecular weight of 463.50 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 22856704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).