(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid

C20H22O3 — CID 71031571

IUPAC(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
SMILESC[C@H](Cc1ccccc1)C(=O)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22O3/c1-15(12-16-8-4-2-5-9-16)19(21)14-18(20(22)23)13-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,22,23)/t15-,18+/m1/s1
InChIKeyDCNNYQKBBSMSGP-QAPCUYQASA-N
MW310.39 g/mol
LogP3.77
Rot. Bonds8

About (2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid

(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid (PubChem CID 71031571) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
PubChem CID71031571
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
SMILESC[C@H](Cc1ccccc1)C(=O)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22O3/c1-15(12-16-8-4-2-5-9-16)19(21)14-18(20(22)23)13-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,22,23)/t15-,18+/m1/s1
InChIKeyDCNNYQKBBSMSGP-QAPCUYQASA-N
XLogP3.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
CID 10401284
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CID 90856303
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CID 87997120
2-benzyl-4-methylpentanoic acid
CID 15416243
4-methyl-3-oxo-5-phenylpentanoate
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2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid?
The IUPAC name of (2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid (CID 71031571) is (2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid.
What is the SMILES notation for (2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid?
The canonical SMILES for (2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid is C[C@H](Cc1ccccc1)C(=O)C[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid?
The InChIKey is DCNNYQKBBSMSGP-QAPCUYQASA-N. The full InChI is InChI=1S/C20H22O3/c1-15(12-16-8-4-2-5-9-16)19(21)14-18(20(22)23)13-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,22,23)/t15-,18+/m1/s1.
What are the key properties of (2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid?
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid has a molecular weight of 310.39 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 71031571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).