(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C29H33NO10 — CID 68630761

IUPAC(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1NC[C@@H]2[C@H]1C2(C)C.Cc1ccc(C(=O)O[C@](C(=O)O)(C(=O)c2ccc(C)cc2)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C9H15NO2/c1-11-3-7-13(8-4-11)15(21)20(19(26)27,16(22)17(23)24)28-18(25)14-9-5-12(2)6-10-14;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h3-10,16,22H,1-2H3,(H,23,24)(H,26,27);5-7,10H,4H2,1-3H3/t16-,20+;5-,6-,7-/m01/s1
InChIKeyPITAMHWTXIXLCI-VYUOSNOJSA-N
MW555.58 g/mol
LogP2.02
Rot. Bonds8

About (2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 68630761) has the molecular formula C29H33NO10 and a molecular weight of 555.58 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID68630761
Molecular FormulaC29H33NO10
Molecular Weight555.58 g/mol
Exact Mass555.21
IUPAC Name(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1NC[C@@H]2[C@H]1C2(C)C.Cc1ccc(C(=O)O[C@](C(=O)O)(C(=O)c2ccc(C)cc2)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C9H15NO2/c1-11-3-7-13(8-4-11)15(21)20(19(26)27,16(22)17(23)24)28-18(25)14-9-5-12(2)6-10-14;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h3-10,16,22H,1-2H3,(H,23,24)(H,26,27);5-7,10H,4H2,1-3H3/t16-,20+;5-,6-,7-/m01/s1
InChIKeyPITAMHWTXIXLCI-VYUOSNOJSA-N
XLogP2.02
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of (2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 68630761) is (2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1NC[C@@H]2[C@H]1C2(C)C.Cc1ccc(C(=O)O[C@](C(=O)O)(C(=O)c2ccc(C)cc2)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is PITAMHWTXIXLCI-VYUOSNOJSA-N. The full InChI is InChI=1S/C20H18O8.C9H15NO2/c1-11-3-7-13(8-4-11)15(21)20(19(26)27,16(22)17(23)24)28-18(25)14-9-5-12(2)6-10-14;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h3-10,16,22H,1-2H3,(H,23,24)(H,26,27);5-7,10H,4H2,1-3H3/t16-,20+;5-,6-,7-/m01/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 555.58 g/mol, XLogP of 2.02, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 68630761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).