tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

C27H31NO5S — CID 87298249

IUPACtert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(CNCc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31NO5S/c1-20-10-16-24(17-11-20)34(30,31)33-23-14-12-22(13-15-23)25(26(29)32-27(2,3)4)19-28-18-21-8-6-5-7-9-21/h5-17,25,28H,18-19H2,1-4H3
InChIKeyLPCMRONSJFCUBH-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.98
Rot. Bonds9

About tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (PubChem CID 87298249) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
PubChem CID87298249
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(CNCc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31NO5S/c1-20-10-16-24(17-11-20)34(30,31)33-23-14-12-22(13-15-23)25(26(29)32-27(2,3)4)19-28-18-21-8-6-5-7-9-21/h5-17,25,28H,18-19H2,1-4H3
InChIKeyLPCMRONSJFCUBH-UHFFFAOYSA-N
XLogP4.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034449
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 90688320
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The IUPAC name of tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (CID 87298249) is tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.
What is the SMILES notation for tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The canonical SMILES for tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is Cc1ccc(S(=O)(=O)Oc2ccc(C(CNCc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The InChIKey is LPCMRONSJFCUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-20-10-16-24(17-11-20)34(30,31)33-23-14-12-22(13-15-23)25(26(29)32-27(2,3)4)19-28-18-21-8-6-5-7-9-21/h5-17,25,28H,18-19H2,1-4H3.
What are the key properties of tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate has a molecular weight of 481.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is sourced from PubChem (CID 87298249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).