1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate

C29H33NO7S — CID 87297046

IUPAC1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(CC(=O)OC(C)(C)C)C(N)C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C29H33NO7S/c1-20-13-15-24(16-14-20)38(33,34)37-23-12-8-11-22(17-23)25(18-26(31)36-29(2,3)4)27(30)28(32)35-19-21-9-6-5-7-10-21/h5-17,25,27H,18-19,30H2,1-4H3
InChIKeyPXICWYLWNPZOFO-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.65
Rot. Bonds10

About 1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate

1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate (PubChem CID 87297046) has the molecular formula C29H33NO7S and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
PubChem CID87297046
Molecular FormulaC29H33NO7S
Molecular Weight539.65 g/mol
Exact Mass539.20
IUPAC Name1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(CC(=O)OC(C)(C)C)C(N)C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C29H33NO7S/c1-20-13-15-24(16-14-20)38(33,34)37-23-12-8-11-22(17-23)25(18-26(31)36-29(2,3)4)27(30)28(32)35-19-21-9-6-5-7-10-21/h5-17,25,27H,18-19,30H2,1-4H3
InChIKeyPXICWYLWNPZOFO-UHFFFAOYSA-N
XLogP4.65
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.65
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

tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate
CID 87297420
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297577
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87296983
4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
CID 87298007
tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87296559
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87297247
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate (CID 87297046) is 1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate is Cc1ccc(S(=O)(=O)Oc2cccc(C(CC(=O)OC(C)(C)C)C(N)C(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of 1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
The InChIKey is PXICWYLWNPZOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7S/c1-20-13-15-24(16-14-20)38(33,34)37-23-12-8-11-22(17-23)25(18-26(31)36-29(2,3)4)27(30)28(32)35-19-21-9-6-5-7-10-21/h5-17,25,27H,18-19,30H2,1-4H3.
What are the key properties of 1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate has a molecular weight of 539.65 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate is sourced from PubChem (CID 87297046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).