1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate

C35H35NO7S — CID 87542228

IUPAC1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(CC(=O)OC(C)C)C(N)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C35H35NO7S/c1-22(2)42-33(37)20-31(24-14-16-25(17-15-24)43-44(39,40)26-18-12-23(3)13-19-26)34(36)35(38)41-21-32-29-10-6-4-8-27(29)28-9-5-7-11-30(28)32/h4-19,22,31-32,34H,20-21,36H2,1-3H3
InChIKeyVBBULCVWRAERTB-UHFFFAOYSA-N
MW613.73 g/mol
LogP5.87
Rot. Bonds11

About 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate

1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate (PubChem CID 87542228) has the molecular formula C35H35NO7S and a molecular weight of 613.73 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate.

Molecular Properties

Compound Name1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
PubChem CID87542228
Molecular FormulaC35H35NO7S
Molecular Weight613.73 g/mol
Exact Mass613.21
IUPAC Name1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(CC(=O)OC(C)C)C(N)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C35H35NO7S/c1-22(2)42-33(37)20-31(24-14-16-25(17-15-24)43-44(39,40)26-18-12-23(3)13-19-26)34(36)35(38)41-21-32-29-10-6-4-8-27(29)28-9-5-7-11-30(28)32/h4-19,22,31-32,34H,20-21,36H2,1-3H3
InChIKeyVBBULCVWRAERTB-UHFFFAOYSA-N
XLogP5.87
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87298720
methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296825
1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
CID 87298460
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298347
propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87297963
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87298157
5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298279
tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 87297882

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate (CID 87542228) is 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate.
What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate is Cc1ccc(S(=O)(=O)Oc2ccc(C(CC(=O)OC(C)C)C(N)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
The InChIKey is VBBULCVWRAERTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO7S/c1-22(2)42-33(37)20-31(24-14-16-25(17-15-24)43-44(39,40)26-18-12-23(3)13-19-26)34(36)35(38)41-21-32-29-10-6-4-8-27(29)28-9-5-7-11-30(28)32/h4-19,22,31-32,34H,20-21,36H2,1-3H3.
What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate has a molecular weight of 613.73 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate is sourced from PubChem (CID 87542228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).