4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate

C38H33NO7S — CID 87298720

IUPAC4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OCc3ccccc3)C(N)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C38H33NO7S/c1-25-15-21-29(22-16-25)47(42,43)46-28-19-17-27(18-20-28)35(37(40)44-23-26-9-3-2-4-10-26)36(39)38(41)45-24-34-32-13-7-5-11-30(32)31-12-6-8-14-33(31)34/h2-22,34-36H,23-24,39H2,1H3
InChIKeyJZJCQDVILOJXLB-UHFFFAOYSA-N
MW647.75 g/mol
LogP6.27
Rot. Bonds11

About 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate

4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate (PubChem CID 87298720) has the molecular formula C38H33NO7S and a molecular weight of 647.75 g/mol. Its IUPAC name is 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
PubChem CID87298720
Molecular FormulaC38H33NO7S
Molecular Weight647.75 g/mol
Exact Mass647.20
IUPAC Name4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OCc3ccccc3)C(N)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C38H33NO7S/c1-25-15-21-29(22-16-25)47(42,43)46-28-19-17-27(18-20-28)35(37(40)44-23-26-9-3-2-4-10-26)36(39)38(41)45-24-34-32-13-7-5-11-30(32)31-12-6-8-14-33(31)34/h2-22,34-36H,23-24,39H2,1H3
InChIKeyJZJCQDVILOJXLB-UHFFFAOYSA-N
XLogP6.27
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 56.27
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
1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87542228
1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298347
1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
CID 87298460
methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296825
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate?
The IUPAC name of 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate (CID 87298720) is 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate is Cc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OCc3ccccc3)C(N)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate?
The InChIKey is JZJCQDVILOJXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO7S/c1-25-15-21-29(22-16-25)47(42,43)46-28-19-17-27(18-20-28)35(37(40)44-23-26-9-3-2-4-10-26)36(39)38(41)45-24-34-32-13-7-5-11-30(32)31-12-6-8-14-33(31)34/h2-22,34-36H,23-24,39H2,1H3.
What are the key properties of 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate?
4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate has a molecular weight of 647.75 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate is sourced from PubChem (CID 87298720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).