(3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid

C26H30N2O6 — CID 121333575

IUPAC(3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid
SMILESC=Cc1c([C@@H](CCCOCc2ccccc2)CC(=O)O)noc1-c1cc(C(=O)C(C)(C)C)on1
InChIInChI=1S/C26H30N2O6/c1-5-19-23(28-34-24(19)20-15-21(33-27-20)25(31)26(2,3)4)18(14-22(29)30)12-9-13-32-16-17-10-7-6-8-11-17/h5-8,10-11,15,18H,1,9,12-14,16H2,2-4H3,(H,29,30)/t18-/m0/s1
InChIKeyJAFRTQMWPRUXTI-SFHVURJKSA-N
MW466.53 g/mol
LogP5.76
Rot. Bonds12

About (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid

(3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid (PubChem CID 121333575) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid
PubChem CID121333575
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name(3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid
SMILESC=Cc1c([C@@H](CCCOCc2ccccc2)CC(=O)O)noc1-c1cc(C(=O)C(C)(C)C)on1
InChIInChI=1S/C26H30N2O6/c1-5-19-23(28-34-24(19)20-15-21(33-27-20)25(31)26(2,3)4)18(14-22(29)30)12-9-13-32-16-17-10-7-6-8-11-17/h5-8,10-11,15,18H,1,9,12-14,16H2,2-4H3,(H,29,30)/t18-/m0/s1
InChIKeyJAFRTQMWPRUXTI-SFHVURJKSA-N
XLogP5.76
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 161002187
(3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333668
tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
CID 121340131
(3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid
CID 121333593
tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340127
5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate
CID 121340151
(3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333684
tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137216403
3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333698
4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid
CID 121340170
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340121
tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137058993

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid?
The IUPAC name of (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid (CID 121333575) is (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid?
The canonical SMILES for (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid is C=Cc1c([C@@H](CCCOCc2ccccc2)CC(=O)O)noc1-c1cc(C(=O)C(C)(C)C)on1.
What is the InChIKey of (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid?
The InChIKey is JAFRTQMWPRUXTI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-5-19-23(28-34-24(19)20-15-21(33-27-20)25(31)26(2,3)4)18(14-22(29)30)12-9-13-32-16-17-10-7-6-8-11-17/h5-8,10-11,15,18H,1,9,12-14,16H2,2-4H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid?
(3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid has a molecular weight of 466.53 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 121333575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).