benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate

C25H30F3NO7S — CID 87903380

IUPACbenzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
SMILESCCOC(=O)C(Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30F3NO7S/c1-4-34-23(30)22(15-18-10-12-20(13-11-18)36-37(32,33)25(26,27)28)29-21(14-17(2)3)24(31)35-16-19-8-6-5-7-9-19/h5-13,17,21-22,29H,4,14-16H2,1-3H3/t21-,22?/m0/s1
InChIKeyFZYXPYDIZNVCEV-HMTLIYDFSA-N
MW545.58 g/mol
LogP4.14
Rot. Bonds13

About benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate

benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate (PubChem CID 87903380) has the molecular formula C25H30F3NO7S and a molecular weight of 545.58 g/mol. Its IUPAC name is benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
PubChem CID87903380
Molecular FormulaC25H30F3NO7S
Molecular Weight545.58 g/mol
Exact Mass545.17
IUPAC Namebenzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
SMILESCCOC(=O)C(Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30F3NO7S/c1-4-34-23(30)22(15-18-10-12-20(13-11-18)36-37(32,33)25(26,27)28)29-21(14-17(2)3)24(31)35-16-19-8-6-5-7-9-19/h5-13,17,21-22,29H,4,14-16H2,1-3H3/t21-,22?/m0/s1
InChIKeyFZYXPYDIZNVCEV-HMTLIYDFSA-N
XLogP4.14
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 91316362
benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903407
benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate
CID 90708814
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 162539625
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 22865050
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate (CID 87903380) is benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate is CCOC(=O)C(Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate?
The InChIKey is FZYXPYDIZNVCEV-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H30F3NO7S/c1-4-34-23(30)22(15-18-10-12-20(13-11-18)36-37(32,33)25(26,27)28)29-21(14-17(2)3)24(31)35-16-19-8-6-5-7-9-19/h5-13,17,21-22,29H,4,14-16H2,1-3H3/t21-,22?/m0/s1.
What are the key properties of benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate has a molecular weight of 545.58 g/mol, XLogP of 4.14, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 87903380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).