ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate

C47H53NO7S — CID 78077921

IUPACditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate
SMILESCC(C)(C)OC(=O)C(CCCOS(=O)(=O)c1ccc(-c2ccccc2)cc1)CC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C47H53NO7S/c1-45(2,3)54-43(49)37(22-19-33-53-56(51,52)41-31-29-36(30-32-41)35-20-11-7-12-21-35)34-42(44(50)55-46(4,5)6)48-47(38-23-13-8-14-24-38,39-25-15-9-16-26-39)40-27-17-10-18-28-40/h7-18,20-21,23-32,37,42,48H,19,22,33-34H2,1-6H3
InChIKeyWUMDCZQHKSXBQP-UHFFFAOYSA-N
MW776.01 g/mol
LogP9.48
Rot. Bonds16

About ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate

ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate (PubChem CID 78077921) has the molecular formula C47H53NO7S and a molecular weight of 776.01 g/mol. Its IUPAC name is ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate
PubChem CID78077921
Molecular FormulaC47H53NO7S
Molecular Weight776.01 g/mol
Exact Mass775.35
IUPAC Nameditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate
SMILESCC(C)(C)OC(=O)C(CCCOS(=O)(=O)c1ccc(-c2ccccc2)cc1)CC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C47H53NO7S/c1-45(2,3)54-43(49)37(22-19-33-53-56(51,52)41-31-29-36(30-32-41)35-20-11-7-12-21-35)34-42(44(50)55-46(4,5)6)48-47(38-23-13-8-14-24-38,39-25-15-9-16-26-39)40-27-17-10-18-28-40/h7-18,20-21,23-32,37,42,48H,19,22,33-34H2,1-6H3
InChIKeyWUMDCZQHKSXBQP-UHFFFAOYSA-N
XLogP9.48
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.01
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 71468534
ditert-butyl (4R)-2-(3-hydroxypropyl)-4-(tritylamino)pentanedioate
CID 90354025
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate
CID 71468936
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-(tritylamino)pentanedioate
CID 71469051
(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid
CID 89120259
(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
CID 71002744
tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
CID 124597074
1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 89136383
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
CID 68992813
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate?
The IUPAC name of ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate (CID 78077921) is ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate.
What is the SMILES notation for ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate?
The canonical SMILES for ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate is CC(C)(C)OC(=O)C(CCCOS(=O)(=O)c1ccc(-c2ccccc2)cc1)CC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate?
The InChIKey is WUMDCZQHKSXBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53NO7S/c1-45(2,3)54-43(49)37(22-19-33-53-56(51,52)41-31-29-36(30-32-41)35-20-11-7-12-21-35)34-42(44(50)55-46(4,5)6)48-47(38-23-13-8-14-24-38,39-25-15-9-16-26-39)40-27-17-10-18-28-40/h7-18,20-21,23-32,37,42,48H,19,22,33-34H2,1-6H3.
What are the key properties of ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate?
ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate has a molecular weight of 776.01 g/mol, XLogP of 9.48, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate is sourced from PubChem (CID 78077921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).