[(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate

C24H28F3NO7S — CID 139854728

IUPAC[(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(S(=O)(=O)O[C@H](COC(=O)C(F)(F)F)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28F3NO7S/c1-16-10-12-18(13-11-16)36(31,32)35-20(15-33-21(29)24(25,26)27)19(14-17-8-6-5-7-9-17)28-22(30)34-23(2,3)4/h5-13,19-20H,14-15H2,1-4H3,(H,28,30)/t19-,20+/m0/s1
InChIKeyBKGCHVXMLGSDON-VQTJNVASSA-N
MW531.55 g/mol
LogP4.31
Rot. Bonds9

About [(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate

[(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate (PubChem CID 139854728) has the molecular formula C24H28F3NO7S and a molecular weight of 531.55 g/mol. Its IUPAC name is [(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate
PubChem CID139854728
Molecular FormulaC24H28F3NO7S
Molecular Weight531.55 g/mol
Exact Mass531.15
IUPAC Name[(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(S(=O)(=O)O[C@H](COC(=O)C(F)(F)F)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28F3NO7S/c1-16-10-12-18(13-11-16)36(31,32)35-20(15-33-21(29)24(25,26)27)19(14-17-8-6-5-7-9-17)28-22(30)34-23(2,3)4/h5-13,19-20H,14-15H2,1-4H3,(H,28,30)/t19-,20+/m0/s1
InChIKeyBKGCHVXMLGSDON-VQTJNVASSA-N
XLogP4.31
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate (CID 139854728) is [(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate is Cc1ccc(S(=O)(=O)O[C@H](COC(=O)C(F)(F)F)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate?
The InChIKey is BKGCHVXMLGSDON-VQTJNVASSA-N. The full InChI is InChI=1S/C24H28F3NO7S/c1-16-10-12-18(13-11-16)36(31,32)35-20(15-33-21(29)24(25,26)27)19(14-17-8-6-5-7-9-17)28-22(30)34-23(2,3)4/h5-13,19-20H,14-15H2,1-4H3,(H,28,30)/t19-,20+/m0/s1.
What are the key properties of [(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate?
[(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate has a molecular weight of 531.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139854728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).