ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate

C26H35NO7S — CID 87297723

IUPACditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OC(C)(C)C)C(CN)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H35NO7S/c1-17-8-14-20(15-9-17)35(30,31)34-19-12-10-18(11-13-19)22(24(29)33-26(5,6)7)21(16-27)23(28)32-25(2,3)4/h8-15,21-22H,16,27H2,1-7H3
InChIKeyNODCMVVQFXADDW-UHFFFAOYSA-N
MW505.63 g/mol
LogP4.10
Rot. Bonds8

About ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate

ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate (PubChem CID 87297723) has the molecular formula C26H35NO7S and a molecular weight of 505.63 g/mol. Its IUPAC name is ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
PubChem CID87297723
Molecular FormulaC26H35NO7S
Molecular Weight505.63 g/mol
Exact Mass505.21
IUPAC Nameditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OC(C)(C)C)C(CN)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H35NO7S/c1-17-8-14-20(15-9-17)35(30,31)34-19-12-10-18(11-13-19)22(24(29)33-26(5,6)7)21(16-27)23(28)32-25(2,3)4/h8-15,21-22H,16,27H2,1-7H3
InChIKeyNODCMVVQFXADDW-UHFFFAOYSA-N
XLogP4.10
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87297981
tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87296559
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
CID 139746847
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate?
The IUPAC name of ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate (CID 87297723) is ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate.
What is the SMILES notation for ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate?
The canonical SMILES for ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate is Cc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OC(C)(C)C)C(CN)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate?
The InChIKey is NODCMVVQFXADDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO7S/c1-17-8-14-20(15-9-17)35(30,31)34-19-12-10-18(11-13-19)22(24(29)33-26(5,6)7)21(16-27)23(28)32-25(2,3)4/h8-15,21-22H,16,27H2,1-7H3.
What are the key properties of ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate?
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate has a molecular weight of 505.63 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate is sourced from PubChem (CID 87297723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).