(3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C127H145B9F2N6O51S5 — CID 158730857

IUPAC(3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNC(=O)CC(=O)C[C@H]1Cc2ccc(C)c(C(=O)O)c2OB1O.CSCC(=O)C[C@H]1Cc2ccc(C)c(C(=O)O)c2OB1O.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CC(=O)O)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CC(N)=O)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CS(C)(=O)=O)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CSC(F)F)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CSC1CNC1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)c1nnc(N)s1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC=O)C2
InChIInChI=1S/C16H20BNO5S.C15H18BNO6.C14H15BF2O5S.C14H14BN3O5S.C14H16BNO6.C14H17BO7S.C14H15BO7.C14H17BO5S.C12H13BO5/c1-9-2-3-10-4-11(5-12(19)8-24-13-6-18-7-13)17(22)23-15(10)14(9)16(20)21;1-8-3-4-9-5-10(6-11(18)7-12(19)17-2)16(22)23-14(9)13(8)15(20)21;1-7-2-3-8-4-9(5-10(18)6-23-14(16)17)15(21)22-12(8)11(7)13(19)20;1-6-2-3-7-4-8(5-9(19)12-17-18-14(16)24-12)15(22)23-11(7)10(6)13(20)21;1-7-2-3-8-4-9(5-10(17)6-11(16)18)15(21)22-13(8)12(7)14(19)20;1-8-3-4-9-5-10(6-11(16)7-23(2,20)21)15(19)22-13(9)12(8)14(17)18;1-7-2-3-8-4-9(5-10(16)6-11(17)18)15(21)22-13(8)12(7)14(19)20;1-8-3-4-9-5-10(6-11(16)7-21-2)15(19)20-13(9)12(8)14(17)18;1-7-2-3-8-6-9(4-5-14)13(17)18-11(8)10(7)12(15)16/h2-3,11,13,18,22H,4-8H2,1H3,(H,20,21);3-4,10,22H,5-7H2,1-2H3,(H,17,19)(H,20,21);2-3,9,14,21H,4-6H2,1H3,(H,19,20);2-3,8,22H,4-5H2,1H3,(H2,16,18)(H,20,21);2-3,9,21H,4-6H2,1H3,(H2,16,18)(H,19,20);3-4,10,19H,5-7H2,1-2H3,(H,17,18);2-3,9,21H,4-6H2,1H3,(H,17,18)(H,19,20);3-4,10,19H,5-7H2,1-2H3,(H,17,18);2-3,5,9,17H,4,6H2,1H3,(H,15,16)/t11-;10-;9-;8-;9-;10-;9-;10-;9-/m111111110/s1
InChIKeyILBSIPXSNXOOPL-SSPHYQHDSA-N
MW2867.19 g/mol
LogP9.87
Rot. Bonds44

About (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158730857) has the molecular formula C127H145B9F2N6O51S5 and a molecular weight of 2867.19 g/mol. Its IUPAC name is (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID158730857
Molecular FormulaC127H145B9F2N6O51S5
Molecular Weight2867.19 g/mol
Exact Mass2866.83
IUPAC Name(3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNC(=O)CC(=O)C[C@H]1Cc2ccc(C)c(C(=O)O)c2OB1O.CSCC(=O)C[C@H]1Cc2ccc(C)c(C(=O)O)c2OB1O.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CC(=O)O)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CC(N)=O)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CS(C)(=O)=O)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CSC(F)F)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CSC1CNC1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)c1nnc(N)s1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC=O)C2
InChIInChI=1S/C16H20BNO5S.C15H18BNO6.C14H15BF2O5S.C14H14BN3O5S.C14H16BNO6.C14H17BO7S.C14H15BO7.C14H17BO5S.C12H13BO5/c1-9-2-3-10-4-11(5-12(19)8-24-13-6-18-7-13)17(22)23-15(10)14(9)16(20)21;1-8-3-4-9-5-10(6-11(18)7-12(19)17-2)16(22)23-14(9)13(8)15(20)21;1-7-2-3-8-4-9(5-10(18)6-23-14(16)17)15(21)22-12(8)11(7)13(19)20;1-6-2-3-7-4-8(5-9(19)12-17-18-14(16)24-12)15(22)23-11(7)10(6)13(20)21;1-7-2-3-8-4-9(5-10(17)6-11(16)18)15(21)22-13(8)12(7)14(19)20;1-8-3-4-9-5-10(6-11(16)7-23(2,20)21)15(19)22-13(9)12(8)14(17)18;1-7-2-3-8-4-9(5-10(16)6-11(17)18)15(21)22-13(8)12(7)14(19)20;1-8-3-4-9-5-10(6-11(16)7-21-2)15(19)20-13(9)12(8)14(17)18;1-7-2-3-8-6-9(4-5-14)13(17)18-11(8)10(7)12(15)16/h2-3,11,13,18,22H,4-8H2,1H3,(H,20,21);3-4,10,22H,5-7H2,1-2H3,(H,17,19)(H,20,21);2-3,9,14,21H,4-6H2,1H3,(H,19,20);2-3,8,22H,4-5H2,1H3,(H2,16,18)(H,20,21);2-3,9,21H,4-6H2,1H3,(H2,16,18)(H,19,20);3-4,10,19H,5-7H2,1-2H3,(H,17,18);2-3,9,21H,4-6H2,1H3,(H,17,18)(H,19,20);3-4,10,19H,5-7H2,1-2H3,(H,17,18);2-3,5,9,17H,4,6H2,1H3,(H,15,16)/t11-;10-;9-;8-;9-;10-;9-;10-;9-/m111111110/s1
InChIKeyILBSIPXSNXOOPL-SSPHYQHDSA-N
XLogP9.87
TPSA961.93 Ų
H-Bond Donors23
H-Bond Acceptors49
Rotatable Bonds44
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002867.19
LogP ≤ 59.87
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

Analyze (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158730857) is (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CNC(=O)CC(=O)C[C@H]1Cc2ccc(C)c(C(=O)O)c2OB1O.CSCC(=O)C[C@H]1Cc2ccc(C)c(C(=O)O)c2OB1O.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CC(=O)O)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CC(N)=O)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CS(C)(=O)=O)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CSC(F)F)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)CSC1CNC1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)c1nnc(N)s1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC=O)C2.
What is the InChIKey of (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ILBSIPXSNXOOPL-SSPHYQHDSA-N. The full InChI is InChI=1S/C16H20BNO5S.C15H18BNO6.C14H15BF2O5S.C14H14BN3O5S.C14H16BNO6.C14H17BO7S.C14H15BO7.C14H17BO5S.C12H13BO5/c1-9-2-3-10-4-11(5-12(19)8-24-13-6-18-7-13)17(22)23-15(10)14(9)16(20)21;1-8-3-4-9-5-10(6-11(18)7-12(19)17-2)16(22)23-14(9)13(8)15(20)21;1-7-2-3-8-4-9(5-10(18)6-23-14(16)17)15(21)22-12(8)11(7)13(19)20;1-6-2-3-7-4-8(5-9(19)12-17-18-14(16)24-12)15(22)23-11(7)10(6)13(20)21;1-7-2-3-8-4-9(5-10(17)6-11(16)18)15(21)22-13(8)12(7)14(19)20;1-8-3-4-9-5-10(6-11(16)7-23(2,20)21)15(19)22-13(9)12(8)14(17)18;1-7-2-3-8-4-9(5-10(16)6-11(17)18)15(21)22-13(8)12(7)14(19)20;1-8-3-4-9-5-10(6-11(16)7-21-2)15(19)20-13(9)12(8)14(17)18;1-7-2-3-8-6-9(4-5-14)13(17)18-11(8)10(7)12(15)16/h2-3,11,13,18,22H,4-8H2,1H3,(H,20,21);3-4,10,22H,5-7H2,1-2H3,(H,17,19)(H,20,21);2-3,9,14,21H,4-6H2,1H3,(H,19,20);2-3,8,22H,4-5H2,1H3,(H2,16,18)(H,20,21);2-3,9,21H,4-6H2,1H3,(H2,16,18)(H,19,20);3-4,10,19H,5-7H2,1-2H3,(H,17,18);2-3,9,21H,4-6H2,1H3,(H,17,18)(H,19,20);3-4,10,19H,5-7H2,1-2H3,(H,17,18);2-3,5,9,17H,4,6H2,1H3,(H,15,16)/t11-;10-;9-;8-;9-;10-;9-;10-;9-/m111111110/s1.
What are the key properties of (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 2867.19 g/mol, XLogP of 9.87, 44 rotatable bonds, 23 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-amino-2,4-dioxobutyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(azetidin-3-ylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-(3-carboxy-2-oxopropyl)-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[4-(methylamino)-2,4-dioxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfanyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(3-methylsulfonyl-2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(2-oxoethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158730857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).