(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid

C20H18O8 — CID 141194460

IUPAC(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
SMILESO=C(O)[C@@](O)(C(=O)Cc1ccccc1)[C@@](O)(C(=O)O)C(=O)Cc1ccccc1
InChIInChI=1S/C20H18O8/c21-15(11-13-7-3-1-4-8-13)19(27,17(23)24)20(28,18(25)26)16(22)12-14-9-5-2-6-10-14/h1-10,27-28H,11-12H2,(H,23,24)(H,25,26)/t19-,20-/m0/s1
InChIKeyTVOUYCKMVQUPOR-PMACEKPBSA-N
MW386.36 g/mol
LogP0.24
Rot. Bonds9

About (2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid

(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid (PubChem CID 141194460) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
PubChem CID141194460
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
SMILESO=C(O)[C@@](O)(C(=O)Cc1ccccc1)[C@@](O)(C(=O)O)C(=O)Cc1ccccc1
InChIInChI=1S/C20H18O8/c21-15(11-13-7-3-1-4-8-13)19(27,17(23)24)20(28,18(25)26)16(22)12-14-9-5-2-6-10-14/h1-10,27-28H,11-12H2,(H,23,24)(H,25,26)/t19-,20-/m0/s1
InChIKeyTVOUYCKMVQUPOR-PMACEKPBSA-N
XLogP0.24
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

PF-06649298
CID 127029348
5-(Biphenyl-4-yl)-3-oxopentanoic acid
CID 45483008
1-[(6E)-6,8-dimethyl-9-phenylnon-6-en-1-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 9931928
L-731128
CID 9889873
2-[2-(4-Tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
CID 127027156
(2R,3R)-2,3-Dibenzylsuccinic acid
CID 10266691
(2S,3S)-2,3-dibenzylbutanedioic acid
CID 59100334
2-Benzyl-2-hydroxybutanedioic acid
CID 152197
2,4-Dioxo-5,5-diphenyl-pentanoic acid
CID 510864
(2S,3S)-2-benzyl-3-[(1R)-1-phenylethyl]butanedioic acid
CID 76312768
(S)-Phenylsuccinic acid
CID 139065900
2-Benzyl-2-hydroxybutanedioate
CID 22915920

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid?
The IUPAC name of (2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid (CID 141194460) is (2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid?
The canonical SMILES for (2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid is O=C(O)[C@@](O)(C(=O)Cc1ccccc1)[C@@](O)(C(=O)O)C(=O)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid?
The InChIKey is TVOUYCKMVQUPOR-PMACEKPBSA-N. The full InChI is InChI=1S/C20H18O8/c21-15(11-13-7-3-1-4-8-13)19(27,17(23)24)20(28,18(25)26)16(22)12-14-9-5-2-6-10-14/h1-10,27-28H,11-12H2,(H,23,24)(H,25,26)/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid?
(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid has a molecular weight of 386.36 g/mol, XLogP of 0.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid is sourced from PubChem (CID 141194460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).