(3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid

C25H35NO4 — CID 121333684

IUPAC(3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
SMILESCC(C)(C)CC1CC(c2cc([C@@H](CCCOCc3ccccc3)CC(=O)O)on2)C1
InChIInChI=1S/C25H35NO4/c1-25(2,3)16-19-12-21(13-19)22-15-23(30-26-22)20(14-24(27)28)10-7-11-29-17-18-8-5-4-6-9-18/h4-6,8-9,15,19-21H,7,10-14,16-17H2,1-3H3,(H,27,28)/t19?,20-,21?/m0/s1
InChIKeyWYTMSCMUYMJCEL-KBWCOIMZSA-N
MW413.56 g/mol
LogP6.16
Rot. Bonds11

About (3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid

(3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid (PubChem CID 121333684) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is (3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
PubChem CID121333684
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name(3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
SMILESCC(C)(C)CC1CC(c2cc([C@@H](CCCOCc3ccccc3)CC(=O)O)on2)C1
InChIInChI=1S/C25H35NO4/c1-25(2,3)16-19-12-21(13-19)22-15-23(30-26-22)20(14-24(27)28)10-7-11-29-17-18-8-5-4-6-9-18/h4-6,8-9,15,19-21H,7,10-14,16-17H2,1-3H3,(H,27,28)/t19?,20-,21?/m0/s1
InChIKeyWYTMSCMUYMJCEL-KBWCOIMZSA-N
XLogP6.16
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
CID 131747746
tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340419
(4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate
CID 122365731
(3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333668
(3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid
CID 121333575
tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137058993
3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333698
(3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid
CID 121333593
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340121
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-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate
CID 121340340
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
The IUPAC name of (3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid (CID 121333684) is (3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for (3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
The canonical SMILES for (3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid is CC(C)(C)CC1CC(c2cc([C@@H](CCCOCc3ccccc3)CC(=O)O)on2)C1.
What is the InChIKey of (3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
The InChIKey is WYTMSCMUYMJCEL-KBWCOIMZSA-N. The full InChI is InChI=1S/C25H35NO4/c1-25(2,3)16-19-12-21(13-19)22-15-23(30-26-22)20(14-24(27)28)10-7-11-29-17-18-8-5-4-6-9-18/h4-6,8-9,15,19-21H,7,10-14,16-17H2,1-3H3,(H,27,28)/t19?,20-,21?/m0/s1.
What are the key properties of (3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
(3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid has a molecular weight of 413.56 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 121333684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).