2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid

C16H29BN2O5 — CID 66838359

IUPAC2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid
SMILESCC(C)(O)C(C)(C)O.CCNC(=O)Nc1ccc(B(O)O)cc1C
InChIInChI=1S/C10H15BN2O3.C6H14O2/c1-3-12-10(14)13-9-5-4-8(11(15)16)6-7(9)2;1-5(2,7)6(3,4)8/h4-6,15-16H,3H2,1-2H3,(H2,12,13,14);7-8H,1-4H3
InChIKeyIPEKAEUZUGRHHJ-UHFFFAOYSA-N
MW340.23 g/mol
LogP0.34
Rot. Bonds4

About 2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid

2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid (PubChem CID 66838359) has the molecular formula C16H29BN2O5 and a molecular weight of 340.23 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid
PubChem CID66838359
Molecular FormulaC16H29BN2O5
Molecular Weight340.23 g/mol
Exact Mass340.22
IUPAC Name2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid
SMILESCC(C)(O)C(C)(C)O.CCNC(=O)Nc1ccc(B(O)O)cc1C
InChIInChI=1S/C10H15BN2O3.C6H14O2/c1-3-12-10(14)13-9-5-4-8(11(15)16)6-7(9)2;1-5(2,7)6(3,4)8/h4-6,15-16H,3H2,1-2H3,(H2,12,13,14);7-8H,1-4H3
InChIKeyIPEKAEUZUGRHHJ-UHFFFAOYSA-N
XLogP0.34
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.23
LogP ≤ 50.34
H-Bond Donors ≤ 56
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 2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid (CID 66838359) is 2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid is CC(C)(O)C(C)(C)O.CCNC(=O)Nc1ccc(B(O)O)cc1C.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid?
The InChIKey is IPEKAEUZUGRHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BN2O3.C6H14O2/c1-3-12-10(14)13-9-5-4-8(11(15)16)6-7(9)2;1-5(2,7)6(3,4)8/h4-6,15-16H,3H2,1-2H3,(H2,12,13,14);7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid?
2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid has a molecular weight of 340.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;[4-(ethylcarbamoylamino)-3-methylphenyl]boronic acid is sourced from PubChem (CID 66838359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).