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

C32H29NO7S — CID 87298347

IUPAC1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
SMILESCOC(=O)CC(N)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H29NO7S/c1-38-30(34)19-29(33)31(21-15-17-22(18-16-21)40-41(36,37)23-9-3-2-4-10-23)32(35)39-20-28-26-13-7-5-11-24(26)25-12-6-8-14-27(25)28/h2-18,28-29,31H,19-20,33H2,1H3
InChIKeyBCFCVHISAOAAHF-UHFFFAOYSA-N
MW571.65 g/mol
LogP4.78
Rot. Bonds10

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

1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate (PubChem CID 87298347) has the molecular formula C32H29NO7S and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate.

Molecular Properties

Compound Name1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
PubChem CID87298347
Molecular FormulaC32H29NO7S
Molecular Weight571.65 g/mol
Exact Mass571.17
IUPAC Name1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
SMILESCOC(=O)CC(N)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H29NO7S/c1-38-30(34)19-29(33)31(21-15-17-22(18-16-21)40-41(36,37)23-9-3-2-4-10-23)32(35)39-20-28-26-13-7-5-11-24(26)25-12-6-8-14-27(25)28/h2-18,28-29,31H,19-20,33H2,1H3
InChIKeyBCFCVHISAOAAHF-UHFFFAOYSA-N
XLogP4.78
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.78
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

1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
CID 87298460
5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298279
methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296825
4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87298720
tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 87297882
1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87542228
3-amino-5-(9H-fluoren-9-ylmethoxy)-4-naphthalen-2-yl-5-oxopentanoic acid
CID 74324932
(3R)-3-amino-5-(9H-fluoren-9-ylmethoxy)-5-oxo-4-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 24820634
(3R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820615
(3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 29416776
9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate
CID 174782761
(3R)-3-amino-4-(3,4-difluorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820617

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate (CID 87298347) is 1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate.
What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate is COC(=O)CC(N)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
The InChIKey is BCFCVHISAOAAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO7S/c1-38-30(34)19-29(33)31(21-15-17-22(18-16-21)40-41(36,37)23-9-3-2-4-10-23)32(35)39-20-28-26-13-7-5-11-24(26)25-12-6-8-14-27(25)28/h2-18,28-29,31H,19-20,33H2,1H3.
What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate?
1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate has a molecular weight of 571.65 g/mol, XLogP of 4.78, 10 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-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate is sourced from PubChem (CID 87298347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).