5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate

C39H35NO7S — CID 87298279

IUPAC5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
SMILESNCC(CC(=O)OCc1ccccc1)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C39H35NO7S/c40-24-29(23-37(41)45-25-27-11-3-1-4-12-27)38(28-19-21-30(22-20-28)47-48(43,44)31-13-5-2-6-14-31)39(42)46-26-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36/h1-22,29,36,38H,23-26,40H2
InChIKeyWOAOIYVVAALOBH-UHFFFAOYSA-N
MW661.78 g/mol
LogP6.60
Rot. Bonds13

About 5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate

5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate (PubChem CID 87298279) has the molecular formula C39H35NO7S and a molecular weight of 661.78 g/mol. Its IUPAC name is 5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
PubChem CID87298279
Molecular FormulaC39H35NO7S
Molecular Weight661.78 g/mol
Exact Mass661.21
IUPAC Name5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
SMILESNCC(CC(=O)OCc1ccccc1)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C39H35NO7S/c40-24-29(23-37(41)45-25-27-11-3-1-4-12-27)38(28-19-21-30(22-20-28)47-48(43,44)31-13-5-2-6-14-31)39(42)46-26-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36/h1-22,29,36,38H,23-26,40H2
InChIKeyWOAOIYVVAALOBH-UHFFFAOYSA-N
XLogP6.60
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 56.60
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-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87297981
4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87298720
1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
CID 87298460
1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298347
tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 87297882
propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87298157
1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87542228
methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296825
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87297453
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569
[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
CID 87298537

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate (CID 87298279) is 5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate is NCC(CC(=O)OCc1ccccc1)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
The InChIKey is WOAOIYVVAALOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO7S/c40-24-29(23-37(41)45-25-27-11-3-1-4-12-27)38(28-19-21-30(22-20-28)47-48(43,44)31-13-5-2-6-14-31)39(42)46-26-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36/h1-22,29,36,38H,23-26,40H2.
What are the key properties of 5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate has a molecular weight of 661.78 g/mol, XLogP of 6.60, 13 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-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate is sourced from PubChem (CID 87298279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).