[(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C38H54B2N2O15 — CID 165084971

IUPAC[(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(=O)N[C@@H](Cc1cccc(C(=O)OCOC(=O)C(CC)CC)c1O)B(O)O.CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(CC)CC)c2OB1O
InChIInChI=1S/C19H28BNO8.C19H26BNO7/c1-4-12(5-2)18(24)28-11-29-19(25)14-9-7-8-13(17(14)23)10-15(20(26)27)21-16(22)6-3;1-4-12(5-2)18(23)26-11-27-19(24)14-9-7-8-13-10-15(21-16(22)6-3)20(25)28-17(13)14/h7-9,12,15,23,26-27H,4-6,10-11H2,1-3H3,(H,21,22);7-9,12,15,25H,4-6,10-11H2,1-3H3,(H,21,22)/t2*15-/m00/s1
InChIKeyVSZKRFRACDQMGM-HJIBXMCBSA-N
MW800.47 g/mol
LogP2.56
Rot. Bonds19

About [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

[(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 165084971) has the molecular formula C38H54B2N2O15 and a molecular weight of 800.47 g/mol. Its IUPAC name is [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name[(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID165084971
Molecular FormulaC38H54B2N2O15
Molecular Weight800.47 g/mol
Exact Mass800.37
IUPAC Name[(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(=O)N[C@@H](Cc1cccc(C(=O)OCOC(=O)C(CC)CC)c1O)B(O)O.CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(CC)CC)c2OB1O
InChIInChI=1S/C19H28BNO8.C19H26BNO7/c1-4-12(5-2)18(24)28-11-29-19(25)14-9-7-8-13(17(14)23)10-15(20(26)27)21-16(22)6-3;1-4-12(5-2)18(23)26-11-27-19(24)14-9-7-8-13-10-15(21-16(22)6-3)20(25)28-17(13)14/h7-9,12,15,23,26-27H,4-6,10-11H2,1-3H3,(H,21,22);7-9,12,15,25H,4-6,10-11H2,1-3H3,(H,21,22)/t2*15-/m00/s1
InChIKeyVSZKRFRACDQMGM-HJIBXMCBSA-N
XLogP2.56
TPSA253.55 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.47
LogP ≤ 52.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Related Compounds

2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925623
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 140925523
cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925490
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925464
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145273921
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148526172
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 165084971) is [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCC(=O)N[C@@H](Cc1cccc(C(=O)OCOC(=O)C(CC)CC)c1O)B(O)O.CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(CC)CC)c2OB1O.
What is the InChIKey of [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is VSZKRFRACDQMGM-HJIBXMCBSA-N. The full InChI is InChI=1S/C19H28BNO8.C19H26BNO7/c1-4-12(5-2)18(24)28-11-29-19(25)14-9-7-8-13(17(14)23)10-15(20(26)27)21-16(22)6-3;1-4-12(5-2)18(23)26-11-27-19(24)14-9-7-8-13-10-15(21-16(22)6-3)20(25)28-17(13)14/h7-9,12,15,23,26-27H,4-6,10-11H2,1-3H3,(H,21,22);7-9,12,15,25H,4-6,10-11H2,1-3H3,(H,21,22)/t2*15-/m00/s1.
What are the key properties of [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
[(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 800.47 g/mol, XLogP of 2.56, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[3-(2-ethylbutanoyloxymethoxycarbonyl)-2-hydroxyphenyl]-1-(propanoylamino)ethyl]boronic acid;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 165084971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).