1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate

C24H23NO7S — CID 87297605

IUPAC1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
SMILESCOC(=O)CC(N)(C(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23NO7S/c1-30-22(26)16-24(25,23(27)31-17-18-8-4-2-5-9-18)19-12-14-20(15-13-19)32-33(28,29)21-10-6-3-7-11-21/h2-15H,16-17,25H2,1H3
InChIKeyOEFNIZMIKUXOEF-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.91
Rot. Bonds9

About 1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate

1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate (PubChem CID 87297605) has the molecular formula C24H23NO7S and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
PubChem CID87297605
Molecular FormulaC24H23NO7S
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Name1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
SMILESCOC(=O)CC(N)(C(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23NO7S/c1-30-22(26)16-24(25,23(27)31-17-18-8-4-2-5-9-18)19-12-14-20(15-13-19)32-33(28,29)21-10-6-3-7-11-21/h2-15H,16-17,25H2,1H3
InChIKeyOEFNIZMIKUXOEF-UHFFFAOYSA-N
XLogP2.91
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.91
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

[4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate
CID 87298411
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87541703
5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87297981
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
CID 57244758
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate?
The IUPAC name of 1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate (CID 87297605) is 1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate is COC(=O)CC(N)(C(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate?
The InChIKey is OEFNIZMIKUXOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7S/c1-30-22(26)16-24(25,23(27)31-17-18-8-4-2-5-9-18)19-12-14-20(15-13-19)32-33(28,29)21-10-6-3-7-11-21/h2-15H,16-17,25H2,1H3.
What are the key properties of 1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate?
1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate has a molecular weight of 469.52 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate is sourced from PubChem (CID 87297605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).