2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

C29H36N2O10 — CID 66660726

IUPAC2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
SMILESCC(C)(C)OC[C@H]1NCCNC1=O.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.C9H18N2O2/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-9(2,3)13-6-7-8(12)11-5-4-10-7/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);7,10H,4-6H2,1-3H3,(H,11,12)/t;7-/m.1/s1
InChIKeyBGSBCWLETMTPHJ-HMZWWLAASA-N
MW572.61 g/mol
LogP0.89
Rot. Bonds9

About 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one (PubChem CID 66660726) has the molecular formula C29H36N2O10 and a molecular weight of 572.61 g/mol. Its IUPAC name is 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one.

Molecular Properties

Compound Name2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
PubChem CID66660726
Molecular FormulaC29H36N2O10
Molecular Weight572.61 g/mol
Exact Mass572.24
IUPAC Name2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
SMILESCC(C)(C)OC[C@H]1NCCNC1=O.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.C9H18N2O2/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-9(2,3)13-6-7-8(12)11-5-4-10-7/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);7,10H,4-6H2,1-3H3,(H,11,12)/t;7-/m.1/s1
InChIKeyBGSBCWLETMTPHJ-HMZWWLAASA-N
XLogP0.89
TPSA199.56 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 50.89
H-Bond Donors ≤ 56
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 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The IUPAC name of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one (CID 66660726) is 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one.
What is the SMILES notation for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The canonical SMILES for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one is CC(C)(C)OC[C@H]1NCCNC1=O.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The InChIKey is BGSBCWLETMTPHJ-HMZWWLAASA-N. The full InChI is InChI=1S/C20H18O8.C9H18N2O2/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-9(2,3)13-6-7-8(12)11-5-4-10-7/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);7,10H,4-6H2,1-3H3,(H,11,12)/t;7-/m.1/s1.
What are the key properties of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one has a molecular weight of 572.61 g/mol, XLogP of 0.89, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one is sourced from PubChem (CID 66660726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).