methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate

C25H32BNO6 — CID 170714227

IUPACmethyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C25H32BNO6/c1-17-12-13-19(15-20(17)26-32-24(2,3)25(4,5)33-26)31-16-22(28)27-21(23(29)30-6)14-18-10-8-7-9-11-18/h7-13,15,21H,14,16H2,1-6H3,(H,27,28)/t21-/m0/s1
InChIKeyOFJMDJSNZBCANK-NRFANRHFSA-N
MW453.34 g/mol
LogP2.57
Rot. Bonds8

About methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate (PubChem CID 170714227) has the molecular formula C25H32BNO6 and a molecular weight of 453.34 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate
PubChem CID170714227
Molecular FormulaC25H32BNO6
Molecular Weight453.34 g/mol
Exact Mass453.23
IUPAC Namemethyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C25H32BNO6/c1-17-12-13-19(15-20(17)26-32-24(2,3)25(4,5)33-26)31-16-22(28)27-21(23(29)30-6)14-18-10-8-7-9-11-18/h7-13,15,21H,14,16H2,1-6H3,(H,27,28)/t21-/m0/s1
InChIKeyOFJMDJSNZBCANK-NRFANRHFSA-N
XLogP2.57
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate (CID 170714227) is methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate?
The InChIKey is OFJMDJSNZBCANK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32BNO6/c1-17-12-13-19(15-20(17)26-32-24(2,3)25(4,5)33-26)31-16-22(28)27-21(23(29)30-6)14-18-10-8-7-9-11-18/h7-13,15,21H,14,16H2,1-6H3,(H,27,28)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate has a molecular weight of 453.34 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 170714227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).