(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate

C33H37N3O10S — CID 131726655

IUPAC(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate
SMILESCCCn1cncc1C[S@](=O)c1ccc(N)cc1.Cc1ccc(C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.O
InChIInChI=1S/C20H18O8.C13H17N3OS.H2O/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;1-2-7-16-10-15-8-12(16)9-18(17)13-5-3-11(14)4-6-13;/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);3-6,8,10H,2,7,9,14H2,1H3;1H2/t19-,20-;18-;/m10./s1
InChIKeyXGUWOSRMEHCKBR-RVXXALMLSA-N
MW667.74 g/mol
LogP2.36
Rot. Bonds12

About (2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate

(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate (PubChem CID 131726655) has the molecular formula C33H37N3O10S and a molecular weight of 667.74 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate
PubChem CID131726655
Molecular FormulaC33H37N3O10S
Molecular Weight667.74 g/mol
Exact Mass667.22
IUPAC Name(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate
SMILESCCCn1cncc1C[S@](=O)c1ccc(N)cc1.Cc1ccc(C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.O
InChIInChI=1S/C20H18O8.C13H17N3OS.H2O/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;1-2-7-16-10-15-8-12(16)9-18(17)13-5-3-11(14)4-6-13;/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);3-6,8,10H,2,7,9,14H2,1H3;1H2/t19-,20-;18-;/m10./s1
InChIKeyXGUWOSRMEHCKBR-RVXXALMLSA-N
XLogP2.36
TPSA241.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.74
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate
CID 131726866
4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline
CID 131632262
N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline
CID 138665669
2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione
CID 168518306
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline
CID 139373221
methane;4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]aniline
CID 158813750
5-[(2-fluorophenyl)sulfinylmethyl]-1-propylimidazole
CID 66152667
2-methyl-2-[methyl-[(3-propylimidazol-4-yl)methyl]amino]propanoic acid
CID 66130860
dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648756
4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79133368

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate?
The IUPAC name of (2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate (CID 131726655) is (2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate is CCCn1cncc1C[S@](=O)c1ccc(N)cc1.Cc1ccc(C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.O.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate?
The InChIKey is XGUWOSRMEHCKBR-RVXXALMLSA-N. The full InChI is InChI=1S/C20H18O8.C13H17N3OS.H2O/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;1-2-7-16-10-15-8-12(16)9-18(17)13-5-3-11(14)4-6-13;/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);3-6,8,10H,2,7,9,14H2,1H3;1H2/t19-,20-;18-;/m10./s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate?
(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate has a molecular weight of 667.74 g/mol, XLogP of 2.36, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate is sourced from PubChem (CID 131726655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).