4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate

C26H32O5 — CID 175104747

IUPAC4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate
SMILESCOC(=O)[C@H](C(C)C)C(C(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32O5/c1-17(2)22(24(28)30-6)23(25(29)31-26(3,4)5)21(27)16-18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,17,22-23H,16H2,1-6H3/t22-,23?/m1/s1
InChIKeyZUEIWOXVISMTPG-WTQRLHSKSA-N
MW424.54 g/mol
LogP4.87
Rot. Bonds8

About 4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate

4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate (PubChem CID 175104747) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate
PubChem CID175104747
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate
SMILESCOC(=O)[C@H](C(C)C)C(C(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32O5/c1-17(2)22(24(28)30-6)23(25(29)31-26(3,4)5)21(27)16-18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,17,22-23H,16H2,1-6H3/t22-,23?/m1/s1
InChIKeyZUEIWOXVISMTPG-WTQRLHSKSA-N
XLogP4.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate
CID 167054921
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate
CID 58675133
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586988
methyl (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586987
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate
CID 121345421
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate (CID 175104747) is 4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate is COC(=O)[C@H](C(C)C)C(C(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate?
The InChIKey is ZUEIWOXVISMTPG-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H32O5/c1-17(2)22(24(28)30-6)23(25(29)31-26(3,4)5)21(27)16-18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,17,22-23H,16H2,1-6H3/t22-,23?/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate?
4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate has a molecular weight of 424.54 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate is sourced from PubChem (CID 175104747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).