4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid

C24H31NO6 — CID 121340170

IUPAC4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(C(=O)O)c1C1CC1
InChIInChI=1S/C24H31NO6/c1-24(2,3)30-19(26)14-18(10-7-13-29-15-16-8-5-4-6-9-16)21-20(17-11-12-17)22(23(27)28)31-25-21/h4-6,8-9,17-18H,7,10-15H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyIZBPTZVGNVPZEG-SFHVURJKSA-N
MW429.51 g/mol
LogP5.06
Rot. Bonds11

About 4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid

4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid (PubChem CID 121340170) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid
PubChem CID121340170
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(C(=O)O)c1C1CC1
InChIInChI=1S/C24H31NO6/c1-24(2,3)30-19(26)14-18(10-7-13-29-15-16-8-5-4-6-9-16)21-20(17-11-12-17)22(23(27)28)31-25-21/h4-6,8-9,17-18H,7,10-15H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyIZBPTZVGNVPZEG-SFHVURJKSA-N
XLogP5.06
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137058993
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340121
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
tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340172
tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137216403
tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
CID 131747746
tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate
CID 121340340
tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate
CID 121345928
(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
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
tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340419
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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid (CID 121340170) is 4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid is CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(C(=O)O)c1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is IZBPTZVGNVPZEG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31NO6/c1-24(2,3)30-19(26)14-18(10-7-13-29-15-16-8-5-4-6-9-16)21-20(17-11-12-17)22(23(27)28)31-25-21/h4-6,8-9,17-18H,7,10-15H2,1-3H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid?
4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 429.51 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 121340170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).