2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol

C23H27NO9 — CID 68509755

IUPAC2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
SMILESC[C@@H](O)CN(C)C.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.C5H13NO/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-5(7)4-6(2)3/h1-10,25-26H,(H,21,22)(H,23,24);5,7H,4H2,1-3H3/t;5-/m.1/s1
InChIKeyJFZAVIZJUBOYJQ-QDXATWJZSA-N
MW461.47 g/mol
LogP0.31
Rot. Bonds9

About 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol

2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol (PubChem CID 68509755) has the molecular formula C23H27NO9 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
PubChem CID68509755
Molecular FormulaC23H27NO9
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
SMILESC[C@@H](O)CN(C)C.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.C5H13NO/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-5(7)4-6(2)3/h1-10,25-26H,(H,21,22)(H,23,24);5,7H,4H2,1-3H3/t;5-/m.1/s1
InChIKeyJFZAVIZJUBOYJQ-QDXATWJZSA-N
XLogP0.31
TPSA172.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
1-(dimethylamino)propan-2-ol;2-methoxy-2,2-diphenylacetic acid
CID 173385557
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
3-(dimethylamino)-2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 20547331
2,3-dihydroxy-4-methyl-1,2-diphenylpentan-1-one
CID 14433421
4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol
CID 76964719
(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
CID 141050108
3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-one;hydrochloride
CID 21116615
(2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid
CID 174999891
(2R)-2-benzyl-3-(dimethylamino)-1-phenylpropan-1-one
CID 97356031
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol?
The IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol (CID 68509755) is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol.
What is the SMILES notation for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol?
The canonical SMILES for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol is C[C@@H](O)CN(C)C.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol?
The InChIKey is JFZAVIZJUBOYJQ-QDXATWJZSA-N. The full InChI is InChI=1S/C18H14O8.C5H13NO/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-5(7)4-6(2)3/h1-10,25-26H,(H,21,22)(H,23,24);5,7H,4H2,1-3H3/t;5-/m.1/s1.
What are the key properties of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol?
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol has a molecular weight of 461.47 g/mol, XLogP of 0.31, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol is sourced from PubChem (CID 68509755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).