[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid

C17H27BN2O5S — CID 140880178

IUPAC[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)CCN2CCCCS2(=O)=O)B(O)O)c(C)c1
InChIInChI=1S/C17H27BN2O5S/c1-13-5-6-15(14(2)11-13)12-16(18(22)23)19-17(21)7-9-20-8-3-4-10-26(20,24)25/h5-6,11,16,22-23H,3-4,7-10,12H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyKRCIEHZDILOPEU-INIZCTEOSA-N
MW382.29 g/mol
LogP0.16
Rot. Bonds7

About [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid

[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid (PubChem CID 140880178) has the molecular formula C17H27BN2O5S and a molecular weight of 382.29 g/mol. Its IUPAC name is [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid
PubChem CID140880178
Molecular FormulaC17H27BN2O5S
Molecular Weight382.29 g/mol
Exact Mass382.17
IUPAC Name[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)CCN2CCCCS2(=O)=O)B(O)O)c(C)c1
InChIInChI=1S/C17H27BN2O5S/c1-13-5-6-15(14(2)11-13)12-16(18(22)23)19-17(21)7-9-20-8-3-4-10-26(20,24)25/h5-6,11,16,22-23H,3-4,7-10,12H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyKRCIEHZDILOPEU-INIZCTEOSA-N
XLogP0.16
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid (CID 140880178) is [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)CCN2CCCCS2(=O)=O)B(O)O)c(C)c1.
What is the InChIKey of [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid?
The InChIKey is KRCIEHZDILOPEU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27BN2O5S/c1-13-5-6-15(14(2)11-13)12-16(18(22)23)19-17(21)7-9-20-8-3-4-10-26(20,24)25/h5-6,11,16,22-23H,3-4,7-10,12H2,1-2H3,(H,19,21)/t16-/m0/s1.
What are the key properties of [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid?
[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid has a molecular weight of 382.29 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 140880178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).