2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C93H120B5N5O39S3 — CID 160711649

About 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 160711649) has the molecular formula C93H120B5N5O39S3 and a molecular weight of 2082.24 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 160711649
• Molecular Formula: C93H120B5N5O39S3
• Molecular Weight: 2082.24 g/mol
• Exact Mass: 2081.72
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCc1cncs1)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCS(N)(=O)=O)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CNC(=O)OC)C2.CNS(=O)(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O.COC(=O)NCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
• InChI: InChI=1S/C22H26BNO7S.C20H28BNO9S.C20H26BNO9.C16H20BNO7.C15H20BNO7S/c1-22(2,3)21(27)30-13-29-20(26)18-6-4-5-14-9-15(23(28)31-19(14)18)10-16(25)7-8-17-11-24-12-32-17;1-20(2,3)19(25)30-12-29-18(24)16-7-5-6-13-10-14(21(26)31-17(13)16)11-15(23)8-9-32(27,28)22-4;1-20(2,3)18(25)30-11-29-17(24)15-7-5-6-12-8-13(21(27)31-16(12)15)9-14(23)10-22-19(26)28-4;1-3-24-15(20)13-6-4-5-10-7-11(17(22)25-14(10)13)8-12(19)9-18-16(21)23-2;1-2-23-15(19)13-5-3-4-10-8-11(16(20)24-14(10)13)9-12(18)6-7-25(17,21)22/h4-6,11-12,15,28H,7-10,13H2,1-3H3;5-7,14,22,26H,8-12H2,1-4H3;5-7,13,27H,8-11H2,1-4H3,(H,22,26);4-6,11,22H,3,7-9H2,1-2H3,(H,18,21);3-5,11,20H,2,6-9H2,1H3,(H2,17,21,22)/t15-;14-;13-;2*11-/m11111/s1
• InChIKey: RRYATVRMSYUNOW-JYYWECIHSA-N
• XLogP: 7.04
• TPSA: 638.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 37
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2082.24
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 160711649) is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCc1cncs1)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCS(N)(=O)=O)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CNC(=O)OC)C2.CNS(=O)(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O.COC(=O)NCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is RRYATVRMSYUNOW-JYYWECIHSA-N. The full InChI is InChI=1S/C22H26BNO7S.C20H28BNO9S.C20H26BNO9.C16H20BNO7.C15H20BNO7S/c1-22(2,3)21(27)30-13-29-20(26)18-6-4-5-14-9-15(23(28)31-19(14)18)10-16(25)7-8-17-11-24-12-32-17;1-20(2,3)19(25)30-12-29-18(24)16-7-5-6-13-10-14(21(26)31-17(13)16)11-15(23)8-9-32(27,28)22-4;1-20(2,3)18(25)30-11-29-17(24)15-7-5-6-12-8-13(21(27)31-16(12)15)9-14(23)10-22-19(26)28-4;1-3-24-15(20)13-6-4-5-10-7-11(17(22)25-14(10)13)8-12(19)9-18-16(21)23-2;1-2-23-15(19)13-5-3-4-10-8-11(16(20)24-14(10)13)9-12(18)6-7-25(17,21)22/h4-6,11-12,15,28H,7-10,13H2,1-3H3;5-7,14,22,26H,8-12H2,1-4H3;5-7,13,27H,8-11H2,1-4H3,(H,22,26);4-6,11,22H,3,7-9H2,1-2H3,(H,18,21);3-5,11,20H,2,6-9H2,1H3,(H2,17,21,22)/t15-;14-;13-;2*11-/m11111/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 2082.24 g/mol, XLogP of 7.04, 37 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 160711649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).