(2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid

C22H27NO4 — CID 7018110

IUPAC(2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(O[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C22H27NO4/c1-13(2)18-7-6-8-19(14(3)4)20(18)23-21(24)16-9-11-17(12-10-16)27-15(5)22(25)26/h6-15H,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyJKXBGADLGDOBSJ-HNNXBMFYSA-N
MW369.46 g/mol
LogP5.04
Rot. Bonds7

About (2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid

(2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid (PubChem CID 7018110) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid
PubChem CID7018110
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(O[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C22H27NO4/c1-13(2)18-7-6-8-19(14(3)4)20(18)23-21(24)16-9-11-17(12-10-16)27-15(5)22(25)26/h6-15H,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyJKXBGADLGDOBSJ-HNNXBMFYSA-N
XLogP5.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzamide
CID 4101668
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462
(2S)-N-[2,6-di(propan-2-yl)phenyl]-2-phenoxypropanamide
CID 8779154
4-ethoxy-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 2701404
2-[4-[(2,3-dichlorophenyl)carbamoyl]phenoxy]propanoic acid
CID 12771080
6-bromo-N-[2,6-di(propan-2-yl)phenyl]pyridine-3-carboxamide
CID 132587570
(2S)-2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]propanoic acid
CID 733394
N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydroxybenzamide
CID 113199333
(2R)-2-[4-[(2,4-dimethylphenyl)carbamoyl]phenoxy]propanoic acid
CID 7137692
2-[4-(cyclopropylcarbamoyl)phenoxy]propanoic acid
CID 82021009
N-[2,6-di(propan-2-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 110863414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid (CID 7018110) is (2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid is CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(O[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid?
The InChIKey is JKXBGADLGDOBSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-13(2)18-7-6-8-19(14(3)4)20(18)23-21(24)16-9-11-17(12-10-16)27-15(5)22(25)26/h6-15H,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid?
(2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid has a molecular weight of 369.46 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenoxy]propanoic acid is sourced from PubChem (CID 7018110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).