1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate

C34H33NO7S — CID 87298460

IUPAC1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
SMILESCC(C)OC(=O)C(CN)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H33NO7S/c1-22(2)41-33(36)30(20-35)32(23-16-18-24(19-17-23)42-43(38,39)25-10-4-3-5-11-25)34(37)40-21-31-28-14-8-6-12-26(28)27-13-7-9-15-29(27)31/h3-19,22,30-32H,20-21,35H2,1-2H3
InChIKeyIPTKQORLSYJJKB-UHFFFAOYSA-N
MW599.71 g/mol
LogP5.42
Rot. Bonds11

About 1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate

1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate (PubChem CID 87298460) has the molecular formula C34H33NO7S and a molecular weight of 599.71 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate.

Molecular Properties

Compound Name1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
PubChem CID87298460
Molecular FormulaC34H33NO7S
Molecular Weight599.71 g/mol
Exact Mass599.20
IUPAC Name1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
SMILESCC(C)OC(=O)C(CN)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H33NO7S/c1-22(2)41-33(36)30(20-35)32(23-16-18-24(19-17-23)42-43(38,39)25-10-4-3-5-11-25)34(37)40-21-31-28-14-8-6-12-26(28)27-13-7-9-15-29(27)31/h3-19,22,30-32H,20-21,35H2,1-2H3
InChIKeyIPTKQORLSYJJKB-UHFFFAOYSA-N
XLogP5.42
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 55.42
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) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298347
5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298279
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) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87542228
tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 87297882
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296825
propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87298157
propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87297963
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate
CID 87298311

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate?
The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate (CID 87298460) is 1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate.
What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate?
The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate is CC(C)OC(=O)C(CN)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate?
The InChIKey is IPTKQORLSYJJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO7S/c1-22(2)41-33(36)30(20-35)32(23-16-18-24(19-17-23)42-43(38,39)25-10-4-3-5-11-25)34(37)40-21-31-28-14-8-6-12-26(28)27-13-7-9-15-29(27)31/h3-19,22,30-32H,20-21,35H2,1-2H3.
What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate?
1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate has a molecular weight of 599.71 g/mol, XLogP of 5.42, 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) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate is sourced from PubChem (CID 87298460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).