5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate

C29H33NO7S — CID 87297981

IUPAC5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
SMILESCC(C)(C)OC(=O)C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(CN)CC(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO7S/c1-29(2,3)36-28(32)27(23(19-30)18-26(31)35-20-21-10-6-4-7-11-21)22-14-16-24(17-15-22)37-38(33,34)25-12-8-5-9-13-25/h4-17,23,27H,18-20,30H2,1-3H3
InChIKeyPNAGEBCECUTACF-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.59
Rot. Bonds11

About 5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate

5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate (PubChem CID 87297981) has the molecular formula C29H33NO7S and a molecular weight of 539.65 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
PubChem CID87297981
Molecular FormulaC29H33NO7S
Molecular Weight539.65 g/mol
Exact Mass539.20
IUPAC Name5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
SMILESCC(C)(C)OC(=O)C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(CN)CC(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO7S/c1-29(2,3)36-28(32)27(23(19-30)18-26(31)35-20-21-10-6-4-7-11-21)22-14-16-24(17-15-22)37-38(33,34)25-12-8-5-9-13-25/h4-17,23,27H,18-20,30H2,1-3H3
InChIKeyPNAGEBCECUTACF-UHFFFAOYSA-N
XLogP4.59
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.59
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

5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298279
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034449
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87298157
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759
[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
CID 87298537
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate (CID 87297981) is 5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate is CC(C)(C)OC(=O)C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(CN)CC(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
The InChIKey is PNAGEBCECUTACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7S/c1-29(2,3)36-28(32)27(23(19-30)18-26(31)35-20-21-10-6-4-7-11-21)22-14-16-24(17-15-22)37-38(33,34)25-12-8-5-9-13-25/h4-17,23,27H,18-20,30H2,1-3H3.
What are the key properties of 5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate has a molecular weight of 539.65 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate is sourced from PubChem (CID 87297981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).