IZP

(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid

Created:	2010-11-15
Last modified:	2021-03-01

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5 entries where IZP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	33
Aromatic Bond Count	6

2D diagram of IZP

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Chemical Component Summary
Name	(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
Synonyms	(R)-Ibuprofen
Systematic Name (OpenEye OEToolkits)	(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
Formula	C₁₃ H₁₈ O₂
Molecular Weight	206.281
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(c1ccc(cc1)CC(C)C)C
SMILES	CACTVS	3.370	CC(C)Cc1ccc(cc1)[CH](C)C(O)=O
SMILES	OpenEye OEToolkits	1.7.2	CC(C)Cc1ccc(cc1)C(C)C(=O)O
Canonical SMILES	CACTVS	3.370	CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	C[C@H](c1ccc(cc1)CC(C)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
InChIKey	InChI	1.03	HEFNNWSXXWATRW-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL427526
PubChem	114864
ChEMBL	CHEMBL427526
ChEBI	CHEBI:47835
CCDC/CSD	IBPRAC, JEKNOC12, JEKNOC11, IBPRAC16, IBPRAC17, IBPRAC18, IBPRAC19, SOGLAC, IBPRAC01, IBPRAC06, JEKNOC10, IBPRAC04, SODDIZ, TAWSOB, JEKNOC, OWIGEH, IBPRAC07, IBPRAC09, IBPRAC05, ROQMAN, SODDIZ01, HUPPAJ, IBPRAC10, IBPRAC21, EQAKUF, EQAKOZ, QAKTAB
COD	1559416, 4511599, 2006278, 4503558, 4503559, 2104678, 2300212, 2300213, 2300214, 2300216, 2300215, 2300217, 2300218, 2300219, 2300221, 2300224, 2209438, 4512740, 4512741, 4512742, 4512744, 4512743, 4512745, 4512746, 4512747, 4512748, 4512749, 4512750, 4512751, 4512753, 4512752, 4512754, 2202426

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.