N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane

C14H21BN2O3S — CID 160711666

IUPACN-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane
SMILESCOC(=O)[C@H](Cc1c(C)cc(C#N)cc1C)NB(C)O.S
InChIInChI=1S/C14H19BN2O3.H2S/c1-9-5-11(8-16)6-10(2)12(9)7-13(14(18)20-4)17-15(3)19;/h5-6,13,17,19H,7H2,1-4H3;1H2/t13-;/m0./s1
InChIKeyRRYBNDRWCKLEFV-ZOWNYOTGSA-N
MW308.21 g/mol
LogP1.07
Rot. Bonds5

About N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane

N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane (PubChem CID 160711666) has the molecular formula C14H21BN2O3S and a molecular weight of 308.21 g/mol. Its IUPAC name is N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane.

Molecular Properties

Compound NameN-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane
PubChem CID160711666
Molecular FormulaC14H21BN2O3S
Molecular Weight308.21 g/mol
Exact Mass308.14
IUPAC NameN-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane
SMILESCOC(=O)[C@H](Cc1c(C)cc(C#N)cc1C)NB(C)O.S
InChIInChI=1S/C14H19BN2O3.H2S/c1-9-5-11(8-16)6-10(2)12(9)7-13(14(18)20-4)17-15(3)19;/h5-6,13,17,19H,7H2,1-4H3;1H2/t13-;/m0./s1
InChIKeyRRYBNDRWCKLEFV-ZOWNYOTGSA-N
XLogP1.07
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane?
The IUPAC name of N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane (CID 160711666) is N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane.
What is the SMILES notation for N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane?
The canonical SMILES for N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane is COC(=O)[C@H](Cc1c(C)cc(C#N)cc1C)NB(C)O.S.
What is the InChIKey of N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane?
The InChIKey is RRYBNDRWCKLEFV-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H19BN2O3.H2S/c1-9-5-11(8-16)6-10(2)12(9)7-13(14(18)20-4)17-15(3)19;/h5-6,13,17,19H,7H2,1-4H3;1H2/t13-;/m0./s1.
What are the key properties of N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane?
N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane has a molecular weight of 308.21 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane is sourced from PubChem (CID 160711666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).