(2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid

C21H26O3 — CID 147166484

IUPAC(2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid
SMILESCC[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@](C)(CO)C(=O)O
InChIInChI=1S/C21H26O3/c1-3-16(14-21(2,15-22)20(23)24)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,22H,3,13-15H2,1-2H3,(H,23,24)/t16-,21+/m1/s1
InChIKeyBWWKINYBQBXIFQ-IERDGZPVSA-N
MW326.44 g/mol
LogP4.40
Rot. Bonds8

About (2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid

(2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid (PubChem CID 147166484) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid
PubChem CID147166484
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid
SMILESCC[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@](C)(CO)C(=O)O
InChIInChI=1S/C21H26O3/c1-3-16(14-21(2,15-22)20(23)24)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,22H,3,13-15H2,1-2H3,(H,23,24)/t16-,21+/m1/s1
InChIKeyBWWKINYBQBXIFQ-IERDGZPVSA-N
XLogP4.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;ethyl (2S,4R)-4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 161128828
1-(2-ethylpentyl)-4-phenylbenzene
CID 90914165
4-amino-2-(ethoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 123675450
(4R)-4-amino-2-(2-ethoxyethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 155105037
ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 77419050
(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
CID 163649343
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid
CID 158458247
(2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid
CID 161208492
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid?
The IUPAC name of (2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid (CID 147166484) is (2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid.
What is the SMILES notation for (2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid?
The canonical SMILES for (2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid is CC[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@](C)(CO)C(=O)O.
What is the InChIKey of (2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid?
The InChIKey is BWWKINYBQBXIFQ-IERDGZPVSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-16(14-21(2,15-22)20(23)24)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,22H,3,13-15H2,1-2H3,(H,23,24)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid?
(2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid is sourced from PubChem (CID 147166484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).