(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid

C21H22O5 — CID 166638693

IUPAC(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid
SMILESC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C21H22O5/c1-14(21(25)26)11-18(19(22)13-20(23)24)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,23,24)(H,25,26)/t14-,18?/m1/s1
InChIKeyOLCPFVJJGLRGPS-IKJXHCRLSA-N
MW354.40 g/mol
LogP3.67
Rot. Bonds9

About (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid

(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid (PubChem CID 166638693) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid.

Molecular Properties

Compound Name(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid
PubChem CID166638693
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid
SMILESC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C21H22O5/c1-14(21(25)26)11-18(19(22)13-20(23)24)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,23,24)(H,25,26)/t14-,18?/m1/s1
InChIKeyOLCPFVJJGLRGPS-IKJXHCRLSA-N
XLogP3.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid?
The IUPAC name of (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid (CID 166638693) is (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid.
What is the SMILES notation for (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid?
The canonical SMILES for (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid is C[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)CC(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid?
The InChIKey is OLCPFVJJGLRGPS-IKJXHCRLSA-N. The full InChI is InChI=1S/C21H22O5/c1-14(21(25)26)11-18(19(22)13-20(23)24)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,23,24)(H,25,26)/t14-,18?/m1/s1.
What are the key properties of (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid?
(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid has a molecular weight of 354.40 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]heptanedioic acid is sourced from PubChem (CID 166638693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).