[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate

C24H36BNO5S — CID 162266932

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate
SMILESCC1(C)OB(c2ccc(COC(=O)CC3CCC(CNC(=O)CCS)C3)cc2)OC1(C)C
InChIInChI=1S/C24H36BNO5S/c1-23(2)24(3,4)31-25(30-23)20-9-7-17(8-10-20)16-29-22(28)14-18-5-6-19(13-18)15-26-21(27)11-12-32/h7-10,18-19,32H,5-6,11-16H2,1-4H3,(H,26,27)
InChIKeyDAYVSPGJWSNVLB-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.27
Rot. Bonds9

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate (PubChem CID 162266932) has the molecular formula C24H36BNO5S and a molecular weight of 461.43 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate
PubChem CID162266932
Molecular FormulaC24H36BNO5S
Molecular Weight461.43 g/mol
Exact Mass461.24
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate
SMILESCC1(C)OB(c2ccc(COC(=O)CC3CCC(CNC(=O)CCS)C3)cc2)OC1(C)C
InChIInChI=1S/C24H36BNO5S/c1-23(2)24(3,4)31-25(30-23)20-9-7-17(8-10-20)16-29-22(28)14-18-5-6-19(13-18)15-26-21(27)11-12-32/h7-10,18-19,32H,5-6,11-16H2,1-4H3,(H,26,27)
InChIKeyDAYVSPGJWSNVLB-UHFFFAOYSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate (CID 162266932) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate is CC1(C)OB(c2ccc(COC(=O)CC3CCC(CNC(=O)CCS)C3)cc2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate?
The InChIKey is DAYVSPGJWSNVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BNO5S/c1-23(2)24(3,4)31-25(30-23)20-9-7-17(8-10-20)16-29-22(28)14-18-5-6-19(13-18)15-26-21(27)11-12-32/h7-10,18-19,32H,5-6,11-16H2,1-4H3,(H,26,27).
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate has a molecular weight of 461.43 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate is sourced from PubChem (CID 162266932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).