5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C22H27NO7S — CID 91405478

IUPAC5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO7S/c1-22(2,3)29-21(26)23-17(11-14-20(24)25)15-16-9-12-18(13-10-16)30-31(27,28)19-7-5-4-6-8-19/h4-10,12-13,17H,11,14-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyZRJLLDXJMCFUPQ-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.75
Rot. Bonds9

About 5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 91405478) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID91405478
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO7S/c1-22(2,3)29-21(26)23-17(11-14-20(24)25)15-16-9-12-18(13-10-16)30-31(27,28)19-7-5-4-6-8-19/h4-10,12-13,17H,11,14-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyZRJLLDXJMCFUPQ-UHFFFAOYSA-N
XLogP3.75
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
(4R)-4-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-phenylpentanoic acid
CID 122210174
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034069
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-propan-2-yloxyphenyl)pentanoic acid
CID 113236070
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 121301602
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 91405478) is 5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)O)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is ZRJLLDXJMCFUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-22(2,3)29-21(26)23-17(11-14-20(24)25)15-16-9-12-18(13-10-16)30-31(27,28)19-7-5-4-6-8-19/h4-10,12-13,17H,11,14-15H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 449.53 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 91405478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).