benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate

C22H27NO7S — CID 23034543

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO7S/c1-22(2,3)29-21(25)23-19(20(24)28-15-17-8-6-5-7-9-17)14-16-10-12-18(13-11-16)30-31(4,26)27/h5-13,19H,14-15H2,1-4H3,(H,23,25)
InChIKeyOOLVEIAYWPYBRY-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.20
Rot. Bonds8

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate (PubChem CID 23034543) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
PubChem CID23034543
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO7S/c1-22(2,3)29-21(25)23-19(20(24)28-15-17-8-6-5-7-9-17)14-16-10-12-18(13-11-16)30-31(4,26)27/h5-13,19H,14-15H2,1-4H3,(H,23,25)
InChIKeyOOLVEIAYWPYBRY-UHFFFAOYSA-N
XLogP3.20
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate 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

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate
CID 59838524
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate
CID 15285560
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate (CID 23034543) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate is CC(C)(C)OC(=O)NC(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
The InChIKey is OOLVEIAYWPYBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-22(2,3)29-21(25)23-19(20(24)28-15-17-8-6-5-7-9-17)14-16-10-12-18(13-11-16)30-31(4,26)27/h5-13,19H,14-15H2,1-4H3,(H,23,25).
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate has a molecular weight of 449.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate is sourced from PubChem (CID 23034543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).