tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate

C41H43NO6S — CID 124597074

IUPACtert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(C[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C41H43NO6S/c1-31-20-26-37(27-21-31)49(44,45)47-29-28-46-36-24-22-32(23-25-36)30-38(39(43)48-40(2,3)4)42-41(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-27,38,42H,28-30H2,1-4H3/t38-/m1/s1
InChIKeyKSGPTMKBCVMBBB-KXQOOQHDSA-N
MW677.86 g/mol
LogP7.61
Rot. Bonds14

About tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate

tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate (PubChem CID 124597074) has the molecular formula C41H43NO6S and a molecular weight of 677.86 g/mol. Its IUPAC name is tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
PubChem CID124597074
Molecular FormulaC41H43NO6S
Molecular Weight677.86 g/mol
Exact Mass677.28
IUPAC Nametert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(C[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C41H43NO6S/c1-31-20-26-37(27-21-31)49(44,45)47-29-28-46-36-24-22-32(23-25-36)30-38(39(43)48-40(2,3)4)42-41(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-27,38,42H,28-30H2,1-4H3/t38-/m1/s1
InChIKeyKSGPTMKBCVMBBB-KXQOOQHDSA-N
XLogP7.61
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 57.61
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120215
ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate
CID 78077921
tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate
CID 89120316
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate
CID 171626339
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
CID 68992813
ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143732524
tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
CID 139746847
ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120263

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate?
The IUPAC name of tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate (CID 124597074) is tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate is Cc1ccc(S(=O)(=O)OCCOc2ccc(C[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate?
The InChIKey is KSGPTMKBCVMBBB-KXQOOQHDSA-N. The full InChI is InChI=1S/C41H43NO6S/c1-31-20-26-37(27-21-31)49(44,45)47-29-28-46-36-24-22-32(23-25-36)30-38(39(43)48-40(2,3)4)42-41(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-27,38,42H,28-30H2,1-4H3/t38-/m1/s1.
What are the key properties of tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate?
tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate has a molecular weight of 677.86 g/mol, XLogP of 7.61, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate is sourced from PubChem (CID 124597074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).