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

C17H27BN2O6S — CID 142772126

IUPAC[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)CCN2CCCCS2(=O)=O)OB(O)O)c(C)c1
InChIInChI=1S/C17H27BN2O6S/c1-13-5-6-15(14(2)11-13)12-17(26-18(22)23)19-16(21)7-9-20-8-3-4-10-27(20,24)25/h5-6,11,17,22-23H,3-4,7-10,12H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKeyKQTCMXWVQIELPB-QGZVFWFLSA-N
MW398.29 g/mol
LogP0.09
Rot. Bonds8

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

[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid (PubChem CID 142772126) has the molecular formula C17H27BN2O6S and a molecular weight of 398.29 g/mol. Its IUPAC name is [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid
PubChem CID142772126
Molecular FormulaC17H27BN2O6S
Molecular Weight398.29 g/mol
Exact Mass398.17
IUPAC Name[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)CCN2CCCCS2(=O)=O)OB(O)O)c(C)c1
InChIInChI=1S/C17H27BN2O6S/c1-13-5-6-15(14(2)11-13)12-17(26-18(22)23)19-16(21)7-9-20-8-3-4-10-27(20,24)25/h5-6,11,17,22-23H,3-4,7-10,12H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKeyKQTCMXWVQIELPB-QGZVFWFLSA-N
XLogP0.09
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid
CID 140880178
2-[2-(2,4-dimethylphenyl)ethyl]thiazinane 1,1-dioxide
CID 82134039
[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 153158776
N-butan-2-yl-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687817
N-[(2R)-1-(2,4-dimethylphenyl)propan-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 95617271
N-[1-(2,4-dimethylphenyl)propan-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 56803675
3-(1,1-dioxothiazinan-2-yl)-N-phenylpropanamide
CID 110687886
3-(1,1-dioxothiazinan-2-yl)-N-ethyl-N-(3-methylphenyl)propanamide
CID 110687960
(2R)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]propanoic acid
CID 119244358
(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid
CID 119372514
N-(3-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687915
2-[(2-methoxy-5-methylphenyl)methyl]thiazinane 1,1-dioxide
CID 82134338

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid?
The IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid (CID 142772126) is [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid.
What is the SMILES notation for [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid?
The canonical SMILES for [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid is Cc1ccc(C[C@H](NC(=O)CCN2CCCCS2(=O)=O)OB(O)O)c(C)c1.
What is the InChIKey of [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid?
The InChIKey is KQTCMXWVQIELPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27BN2O6S/c1-13-5-6-15(14(2)11-13)12-17(26-18(22)23)19-16(21)7-9-20-8-3-4-10-27(20,24)25/h5-6,11,17,22-23H,3-4,7-10,12H2,1-2H3,(H,19,21)/t17-/m1/s1.
What are the key properties of [(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid?
[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid has a molecular weight of 398.29 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]ethoxy]boronic acid is sourced from PubChem (CID 142772126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).