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

C22H24O5 — CID 166638695

IUPAC(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid
SMILESC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C22H24O5/c1-15(22(26)27)13-19(20(23)11-12-21(24)25)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,24,25)(H,26,27)/t15-,19?/m1/s1
InChIKeyBROFGMFOFNHCBY-NYRJJRHWSA-N
MW368.43 g/mol
LogP4.06
Rot. Bonds10

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

(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid (PubChem CID 166638695) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid.

Molecular Properties

Compound Name(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid
PubChem CID166638695
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid
SMILESC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C22H24O5/c1-15(22(26)27)13-19(20(23)11-12-21(24)25)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,24,25)(H,26,27)/t15-,19?/m1/s1
InChIKeyBROFGMFOFNHCBY-NYRJJRHWSA-N
XLogP4.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid?
The IUPAC name of (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid (CID 166638695) is (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid.
What is the SMILES notation for (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid?
The canonical SMILES for (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid is C[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid?
The InChIKey is BROFGMFOFNHCBY-NYRJJRHWSA-N. The full InChI is InChI=1S/C22H24O5/c1-15(22(26)27)13-19(20(23)11-12-21(24)25)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,24,25)(H,26,27)/t15-,19?/m1/s1.
What are the key properties of (2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid?
(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid has a molecular weight of 368.43 g/mol, XLogP of 4.06, 10 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]octanedioic acid is sourced from PubChem (CID 166638695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).