4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid

C24H28O6 — CID 156817821

IUPAC4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
SMILESCC(C)(C)OC(=O)c1ccc(CC(CCC(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H28O6/c1-24(2,3)30-23(28)19-11-9-17(10-12-19)15-20(13-14-21(25)26)22(27)29-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,25,26)
InChIKeyOQZBJCFTCFGDAS-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.41
Rot. Bonds9

About 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid

4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 156817821) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID156817821
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
SMILESCC(C)(C)OC(=O)c1ccc(CC(CCC(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H28O6/c1-24(2,3)30-23(28)19-11-9-17(10-12-19)15-20(13-14-21(25)26)22(27)29-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,25,26)
InChIKeyOQZBJCFTCFGDAS-UHFFFAOYSA-N
XLogP4.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 134523933
5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(4-propan-2-yloxycarbonylphenyl)methyl]pentanoic acid
CID 134524261
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
benzyl 2-benzyl-5-phenylmethoxyhexanoate
CID 176961761
tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
CID 134407020
6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate
CID 160642057
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid (CID 156817821) is 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid is CC(C)(C)OC(=O)c1ccc(CC(CCC(=O)O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is OQZBJCFTCFGDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-24(2,3)30-23(28)19-11-9-17(10-12-19)15-20(13-14-21(25)26)22(27)29-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,25,26).
What are the key properties of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid?
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 412.48 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 156817821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).