(2R,3R)-2,3-dibenzylhexanedioic acid

C20H22O4 — CID 172870209

IUPAC(2R,3R)-2,3-dibenzylhexanedioic acid
SMILESO=C(O)CC[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22O4/c21-19(22)12-11-17(13-15-7-3-1-4-8-15)18(20(23)24)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,22)(H,23,24)/t17-,18-/m1/s1
InChIKeyOUWHVSWEOJIFBC-QZTJIDSGSA-N
MW326.39 g/mol
LogP3.65
Rot. Bonds9

About (2R,3R)-2,3-dibenzylhexanedioic acid

(2R,3R)-2,3-dibenzylhexanedioic acid (PubChem CID 172870209) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzylhexanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzylhexanedioic acid
PubChem CID172870209
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(2R,3R)-2,3-dibenzylhexanedioic acid
SMILESO=C(O)CC[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22O4/c21-19(22)12-11-17(13-15-7-3-1-4-8-15)18(20(23)24)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,22)(H,23,24)/t17-,18-/m1/s1
InChIKeyOUWHVSWEOJIFBC-QZTJIDSGSA-N
XLogP3.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
CID 172870226
(2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid
CID 172870233
2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid
CID 22460496
(3,5-dicarboxy-1-phenylpentan-2-yl)-hydroxy-oxophosphanium
CID 70151667
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
(2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid
CID 172869248
2-(1-phenylheptan-2-yl)butanedioic acid
CID 175459983
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
(2S,3S)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid
CID 172870240
2-benzyl-3-iodobutanedioic acid
CID 18967028
2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 68766473

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzylhexanedioic acid?
The IUPAC name of (2R,3R)-2,3-dibenzylhexanedioic acid (CID 172870209) is (2R,3R)-2,3-dibenzylhexanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-dibenzylhexanedioic acid?
The canonical SMILES for (2R,3R)-2,3-dibenzylhexanedioic acid is O=C(O)CC[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dibenzylhexanedioic acid?
The InChIKey is OUWHVSWEOJIFBC-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H22O4/c21-19(22)12-11-17(13-15-7-3-1-4-8-15)18(20(23)24)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,22)(H,23,24)/t17-,18-/m1/s1.
What are the key properties of (2R,3R)-2,3-dibenzylhexanedioic acid?
(2R,3R)-2,3-dibenzylhexanedioic acid has a molecular weight of 326.39 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzylhexanedioic acid is sourced from PubChem (CID 172870209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).