1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate

C28H30O4 — CID 71723785

IUPAC1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate
SMILESCC(C)(C)OC(=O)[C@@](C)(Cc1ccccc1)C(=O)OCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H30O4/c1-27(2,3)32-26(30)28(4,19-21-12-7-5-8-13-21)25(29)31-20-22-14-11-17-24(18-22)23-15-9-6-10-16-23/h5-18H,19-20H2,1-4H3/t28-/m0/s1
InChIKeyBVFPXMPJYSLUQJ-NDEPHWFRSA-N
MW430.54 g/mol
LogP5.99
Rot. Bonds7

About 1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate

1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate (PubChem CID 71723785) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate
PubChem CID71723785
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate
SMILESCC(C)(C)OC(=O)[C@@](C)(Cc1ccccc1)C(=O)OCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H30O4/c1-27(2,3)32-26(30)28(4,19-21-12-7-5-8-13-21)25(29)31-20-22-14-11-17-24(18-22)23-15-9-6-10-16-23/h5-18H,19-20H2,1-4H3/t28-/m0/s1
InChIKeyBVFPXMPJYSLUQJ-NDEPHWFRSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
(3-phenylphenyl)methyl propanoate
CID 67574989
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid
CID 156541522
4-oxo-4-[(3-phenylphenyl)methoxy]butanoic acid
CID 123340763
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate
CID 154687954
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 156801421

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate?
The IUPAC name of 1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate (CID 71723785) is 1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate?
The canonical SMILES for 1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate is CC(C)(C)OC(=O)[C@@](C)(Cc1ccccc1)C(=O)OCc1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate?
The InChIKey is BVFPXMPJYSLUQJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30O4/c1-27(2,3)32-26(30)28(4,19-21-12-7-5-8-13-21)25(29)31-20-22-14-11-17-24(18-22)23-15-9-6-10-16-23/h5-18H,19-20H2,1-4H3/t28-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate?
1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate has a molecular weight of 430.54 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate is sourced from PubChem (CID 71723785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).