dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate

C20H28BNO7 — CID 153440439

IUPACdimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C)C(=O)OC
InChIInChI=1S/C20H28BNO7/c1-12-10-13(21-28-19(2,3)20(4,5)29-21)8-9-14(12)17(24)22-15(18(25)27-7)11-16(23)26-6/h8-10,15H,11H2,1-7H3,(H,22,24)/t15-/m0/s1
InChIKeyNQFMAHSUBSIYSZ-HNNXBMFYSA-N
MW405.26 g/mol
LogP1.13
Rot. Bonds6

About dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate

dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate (PubChem CID 153440439) has the molecular formula C20H28BNO7 and a molecular weight of 405.26 g/mol. Its IUPAC name is dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
PubChem CID153440439
Molecular FormulaC20H28BNO7
Molecular Weight405.26 g/mol
Exact Mass405.20
IUPAC Namedimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C)C(=O)OC
InChIInChI=1S/C20H28BNO7/c1-12-10-13(21-28-19(2,3)20(4,5)29-21)8-9-14(12)17(24)22-15(18(25)27-7)11-16(23)26-6/h8-10,15H,11H2,1-7H3,(H,22,24)/t15-/m0/s1
InChIKeyNQFMAHSUBSIYSZ-HNNXBMFYSA-N
XLogP1.13
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate (CID 153440439) is dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate is COC(=O)C[C@H](NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate?
The InChIKey is NQFMAHSUBSIYSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28BNO7/c1-12-10-13(21-28-19(2,3)20(4,5)29-21)8-9-14(12)17(24)22-15(18(25)27-7)11-16(23)26-6/h8-10,15H,11H2,1-7H3,(H,22,24)/t15-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate?
dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate has a molecular weight of 405.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate is sourced from PubChem (CID 153440439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).