2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C141H155B7N2O41S — CID 158631620

IUPAC2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)[C@@H](N)c1ccccc1)C2.CC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1)C2.CC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cccs1)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(C)C)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)[C@@H](N)c1ccccc1)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1)C2.COC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1)C2
InChIInChI=1S/C24H28BNO7.C23H25BO7.C21H23BO7S.C20H22BNO5.C19H19BO5.C18H17BO5.C16H21BO5/c1-24(2,3)23(29)32-14-31-22(28)18-11-7-10-16-12-17(25(30)33-21(16)18)13-19(27)20(26)15-8-5-4-6-9-15;1-23(2,3)22(27)30-14-29-21(26)18-11-7-10-16-12-17(24(28)31-20(16)18)13-19(25)15-8-5-4-6-9-15;1-21(2,3)20(25)28-12-27-19(24)15-7-4-6-13-10-14(22(26)29-18(13)15)11-16(23)17-8-5-9-30-17;1-2-26-20(24)16-10-6-9-14-11-15(21(25)27-19(14)16)12-17(23)18(22)13-7-4-3-5-8-13;1-2-24-19(22)16-10-6-9-14-11-15(20(23)25-18(14)16)12-17(21)13-7-4-3-5-8-13;1-23-18(21)15-9-5-8-13-10-14(19(22)24-17(13)15)11-16(20)12-6-3-2-4-7-12;1-4-21-16(19)13-7-5-6-11-8-12(9-14(18)10(2)3)17(20)22-15(11)13/h4-11,17,20,30H,12-14,26H2,1-3H3;4-11,17,28H,12-14H2,1-3H3;4-9,14,26H,10-12H2,1-3H3;3-10,15,18,25H,2,11-12,22H2,1H3;3-10,15,23H,2,11-12H2,1H3;2-9,14,22H,10-11H2,1H3;5-7,10,12,20H,4,8-9H2,1-3H3/t17-,20+;17-;14-;15-,18+;15-;14-;12-/m1111111/s1
InChIKeyHZGPAKXYGKGYMG-TWPDRFFLSA-N
MW2641.51 g/mol
LogP19.82
Rot. Bonds39

About 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 158631620) has the molecular formula C141H155B7N2O41S and a molecular weight of 2641.51 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID158631620
Molecular FormulaC141H155B7N2O41S
Molecular Weight2641.51 g/mol
Exact Mass2641.05
IUPAC Name2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)[C@@H](N)c1ccccc1)C2.CC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1)C2.CC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cccs1)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(C)C)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)[C@@H](N)c1ccccc1)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1)C2.COC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1)C2
InChIInChI=1S/C24H28BNO7.C23H25BO7.C21H23BO7S.C20H22BNO5.C19H19BO5.C18H17BO5.C16H21BO5/c1-24(2,3)23(29)32-14-31-22(28)18-11-7-10-16-12-17(25(30)33-21(16)18)13-19(27)20(26)15-8-5-4-6-9-15;1-23(2,3)22(27)30-14-29-21(26)18-11-7-10-16-12-17(24(28)31-20(16)18)13-19(25)15-8-5-4-6-9-15;1-21(2,3)20(25)28-12-27-19(24)15-7-4-6-13-10-14(22(26)29-18(13)15)11-16(23)17-8-5-9-30-17;1-2-26-20(24)16-10-6-9-14-11-15(21(25)27-19(14)16)12-17(23)18(22)13-7-4-3-5-8-13;1-2-24-19(22)16-10-6-9-14-11-15(20(23)25-18(14)16)12-17(21)13-7-4-3-5-8-13;1-23-18(21)15-9-5-8-13-10-14(19(22)24-17(13)15)11-16(20)12-6-3-2-4-7-12;1-4-21-16(19)13-7-5-6-11-8-12(9-14(18)10(2)3)17(20)22-15(11)13/h4-11,17,20,30H,12-14,26H2,1-3H3;4-11,17,28H,12-14H2,1-3H3;4-9,14,26H,10-12H2,1-3H3;3-10,15,18,25H,2,11-12,22H2,1H3;3-10,15,23H,2,11-12H2,1H3;2-9,14,22H,10-11H2,1H3;5-7,10,12,20H,4,8-9H2,1-3H3/t17-,20+;17-;14-;15-,18+;15-;14-;12-/m1111111/s1
InChIKeyHZGPAKXYGKGYMG-TWPDRFFLSA-N
XLogP19.82
TPSA640.75 Ų
H-Bond Donors9
H-Bond Acceptors44
Rotatable Bonds39
Heavy Atoms192
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002641.51
LogP ≤ 519.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1044

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'}

Analyze 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 158631620) is 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)[C@@H](N)c1ccccc1)C2.CC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1)C2.CC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cccs1)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(C)C)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)[C@@H](N)c1ccccc1)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1)C2.COC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1)C2.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is HZGPAKXYGKGYMG-TWPDRFFLSA-N. The full InChI is InChI=1S/C24H28BNO7.C23H25BO7.C21H23BO7S.C20H22BNO5.C19H19BO5.C18H17BO5.C16H21BO5/c1-24(2,3)23(29)32-14-31-22(28)18-11-7-10-16-12-17(25(30)33-21(16)18)13-19(27)20(26)15-8-5-4-6-9-15;1-23(2,3)22(27)30-14-29-21(26)18-11-7-10-16-12-17(24(28)31-20(16)18)13-19(25)15-8-5-4-6-9-15;1-21(2,3)20(25)28-12-27-19(24)15-7-4-6-13-10-14(22(26)29-18(13)15)11-16(23)17-8-5-9-30-17;1-2-26-20(24)16-10-6-9-14-11-15(21(25)27-19(14)16)12-17(23)18(22)13-7-4-3-5-8-13;1-2-24-19(22)16-10-6-9-14-11-15(20(23)25-18(14)16)12-17(21)13-7-4-3-5-8-13;1-23-18(21)15-9-5-8-13-10-14(19(22)24-17(13)15)11-16(20)12-6-3-2-4-7-12;1-4-21-16(19)13-7-5-6-11-8-12(9-14(18)10(2)3)17(20)22-15(11)13/h4-11,17,20,30H,12-14,26H2,1-3H3;4-11,17,28H,12-14H2,1-3H3;4-9,14,26H,10-12H2,1-3H3;3-10,15,18,25H,2,11-12,22H2,1H3;3-10,15,23H,2,11-12H2,1H3;2-9,14,22H,10-11H2,1H3;5-7,10,12,20H,4,8-9H2,1-3H3/t17-,20+;17-;14-;15-,18+;15-;14-;12-/m1111111/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 2641.51 g/mol, XLogP of 19.82, 39 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[(3S)-3-amino-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(3-methyl-2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;methyl (3R)-2-hydroxy-3-phenacyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 158631620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).