ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate

C28H36O5 — CID 148687228

IUPACditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)C(CC(=O)OC(C)(C)C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H36O5/c1-27(2,3)32-25(30)17-16-24(29)23(19-26(31)33-28(4,5)6)18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,23H,16-19H2,1-6H3
InChIKeyNSTAWPXSFHHBRL-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.94
Rot. Bonds9

About ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate

ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate (PubChem CID 148687228) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
PubChem CID148687228
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Nameditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)C(CC(=O)OC(C)(C)C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H36O5/c1-27(2,3)32-25(30)17-16-24(29)23(19-26(31)33-28(4,5)6)18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,23H,16-19H2,1-6H3
InChIKeyNSTAWPXSFHHBRL-UHFFFAOYSA-N
XLogP5.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
CID 59061299
tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
CID 58392913
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate
CID 160747680

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate?
The IUPAC name of ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate (CID 148687228) is ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate.
What is the SMILES notation for ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate?
The canonical SMILES for ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate is CC(C)(C)OC(=O)CCC(=O)C(CC(=O)OC(C)(C)C)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate?
The InChIKey is NSTAWPXSFHHBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O5/c1-27(2,3)32-25(30)17-16-24(29)23(19-26(31)33-28(4,5)6)18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,23H,16-19H2,1-6H3.
What are the key properties of ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate?
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate has a molecular weight of 452.59 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate is sourced from PubChem (CID 148687228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).