methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate

C28H27F3N2O4 — CID 102060954

IUPACmethyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)(Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C28H27F3N2O4/c1-37-24(34)23(17-20-11-5-2-6-12-20)32-25(35)27(33-26(36)28(29,30)31,18-21-13-7-3-8-14-21)19-22-15-9-4-10-16-22/h2-16,23H,17-19H2,1H3,(H,32,35)(H,33,36)/t23-/m0/s1
InChIKeyVYZDBGSFTMGJAA-QHCPKHFHSA-N
MW512.53 g/mol
LogP3.79
Rot. Bonds10

About methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 102060954) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate
PubChem CID102060954
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Namemethyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)(Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C28H27F3N2O4/c1-37-24(34)23(17-20-11-5-2-6-12-20)32-25(35)27(33-26(36)28(29,30)31,18-21-13-7-3-8-14-21)19-22-15-9-4-10-16-22/h2-16,23H,17-19H2,1H3,(H,32,35)(H,33,36)/t23-/m0/s1
InChIKeyVYZDBGSFTMGJAA-QHCPKHFHSA-N
XLogP3.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
CID 11067996
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate
CID 44563450
methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate
CID 11122420
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
CID 167835410

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate (CID 102060954) is methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)(Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is VYZDBGSFTMGJAA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-37-24(34)23(17-20-11-5-2-6-12-20)32-25(35)27(33-26(36)28(29,30)31,18-21-13-7-3-8-14-21)19-22-15-9-4-10-16-22/h2-16,23H,17-19H2,1H3,(H,32,35)(H,33,36)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 512.53 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102060954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).