azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate

C60H74B3N3O20S3 — CID 161381903

IUPACazane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CC(C)=O)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.CCOC(=O)CCc1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.CO.COC(=O)CCc1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.N
InChIInChI=1S/C22H25BO7S.C19H22BNO6S.C18H20BNO6S.CH4O.H3N/c1-3-29-22(25)9-7-18-11-16(10-15(2)24)5-8-21(18)31(27,28)14-17-4-6-19-13-30-23(26)20(19)12-17;1-2-26-19(22)8-5-14-10-16(21)6-7-18(14)28(24,25)12-13-3-4-15-11-27-20(23)17(15)9-13;1-25-18(21)7-4-13-9-15(20)5-6-17(13)27(23,24)11-12-2-3-14-10-26-19(22)16(14)8-12;1-2;/h4-6,8,11-12,26H,3,7,9-10,13-14H2,1-2H3;3-4,6-7,9-10,23H,2,5,8,11-12,21H2,1H3;2-3,5-6,8-9,22H,4,7,10-11,20H2,1H3;2H,1H3;1H3
InChIKeyVYPYYZHSDSMAIG-UHFFFAOYSA-N
MW1285.89 g/mol
LogP2.80
Rot. Bonds22

About azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate

azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate (PubChem CID 161381903) has the molecular formula C60H74B3N3O20S3 and a molecular weight of 1285.89 g/mol. Its IUPAC name is azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate.

Molecular Properties

Compound Nameazane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate
PubChem CID161381903
Molecular FormulaC60H74B3N3O20S3
Molecular Weight1285.89 g/mol
Exact Mass1285.43
IUPAC Nameazane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CC(C)=O)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.CCOC(=O)CCc1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.CO.COC(=O)CCc1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.N
InChIInChI=1S/C22H25BO7S.C19H22BNO6S.C18H20BNO6S.CH4O.H3N/c1-3-29-22(25)9-7-18-11-16(10-15(2)24)5-8-21(18)31(27,28)14-17-4-6-19-13-30-23(26)20(19)12-17;1-2-26-19(22)8-5-14-10-16(21)6-7-18(14)28(24,25)12-13-3-4-15-11-27-20(23)17(15)9-13;1-25-18(21)7-4-13-9-15(20)5-6-17(13)27(23,24)11-12-2-3-14-10-26-19(22)16(14)8-12;1-2;/h4-6,8,11-12,26H,3,7,9-10,13-14H2,1-2H3;3-4,6-7,9-10,23H,2,5,8,11-12,21H2,1H3;2-3,5-6,8-9,22H,4,7,10-11,20H2,1H3;2H,1H3;1H3
InChIKeyVYPYYZHSDSMAIG-UHFFFAOYSA-N
XLogP2.80
TPSA394.04 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.89
LogP ≤ 52.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate with MolForge

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Related Compounds

4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
CID 58343983
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one
CID 158733361
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
CID 58344015
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
CID 58413752
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 123958905
acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride
CID 161373513
1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 58413829
ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413782
methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413774
1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 58413776
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
CID 67174531

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate?
The IUPAC name of azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate (CID 161381903) is azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate.
What is the SMILES notation for azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate?
The canonical SMILES for azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate is CCOC(=O)CCc1cc(CC(C)=O)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.CCOC(=O)CCc1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.CO.COC(=O)CCc1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.N.
What is the InChIKey of azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate?
The InChIKey is VYPYYZHSDSMAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BO7S.C19H22BNO6S.C18H20BNO6S.CH4O.H3N/c1-3-29-22(25)9-7-18-11-16(10-15(2)24)5-8-21(18)31(27,28)14-17-4-6-19-13-30-23(26)20(19)12-17;1-2-26-19(22)8-5-14-10-16(21)6-7-18(14)28(24,25)12-13-3-4-15-11-27-20(23)17(15)9-13;1-25-18(21)7-4-13-9-15(20)5-6-17(13)27(23,24)11-12-2-3-14-10-26-19(22)16(14)8-12;1-2;/h4-6,8,11-12,26H,3,7,9-10,13-14H2,1-2H3;3-4,6-7,9-10,23H,2,5,8,11-12,21H2,1H3;2-3,5-6,8-9,22H,4,7,10-11,20H2,1H3;2H,1H3;1H3.
What are the key properties of azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate?
azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate has a molecular weight of 1285.89 g/mol, XLogP of 2.80, 22 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate is sourced from PubChem (CID 161381903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).