butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

C22H24F3NO7S — CID 22865050

IUPACbutyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H24F3NO7S/c1-2-3-13-31-20(27)19(26-21(28)32-15-17-7-5-4-6-8-17)14-16-9-11-18(12-10-16)33-34(29,30)22(23,24)25/h4-12,19H,2-3,13-15H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyJOECJQXUGPWUBX-IBGZPJMESA-N
MW503.50 g/mol
LogP4.10
Rot. Bonds11

About butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 22865050) has the molecular formula C22H24F3NO7S and a molecular weight of 503.50 g/mol. Its IUPAC name is butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID22865050
Molecular FormulaC22H24F3NO7S
Molecular Weight503.50 g/mol
Exact Mass503.12
IUPAC Namebutyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H24F3NO7S/c1-2-3-13-31-20(27)19(26-21(28)32-15-17-7-5-4-6-8-17)14-16-9-11-18(12-10-16)33-34(29,30)22(23,24)25/h4-12,19H,2-3,13-15H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyJOECJQXUGPWUBX-IBGZPJMESA-N
XLogP4.10
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
benzyl 2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 91316362
benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903380
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 22865050) is butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is CCCCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is JOECJQXUGPWUBX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24F3NO7S/c1-2-3-13-31-20(27)19(26-21(28)32-15-17-7-5-4-6-8-17)14-16-9-11-18(12-10-16)33-34(29,30)22(23,24)25/h4-12,19H,2-3,13-15H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 503.50 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 22865050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).