2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid

C15H26BNO5 — CID 70153085

IUPAC2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid
SMILESCC(C)(O)C(C)(C)O.O=C(Cc1ccccc1)NCB(O)O
InChIInChI=1S/C9H12BNO3.C6H14O2/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8;1-5(2,7)6(3,4)8/h1-5,13-14H,6-7H2,(H,11,12);7-8H,1-4H3
InChIKeyDPSBANOBQNVPAI-UHFFFAOYSA-N
MW311.19 g/mol
LogP-0.11
Rot. Bonds5

About 2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid

2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid (PubChem CID 70153085) has the molecular formula C15H26BNO5 and a molecular weight of 311.19 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid
PubChem CID70153085
Molecular FormulaC15H26BNO5
Molecular Weight311.19 g/mol
Exact Mass311.19
IUPAC Name2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid
SMILESCC(C)(O)C(C)(C)O.O=C(Cc1ccccc1)NCB(O)O
InChIInChI=1S/C9H12BNO3.C6H14O2/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8;1-5(2,7)6(3,4)8/h1-5,13-14H,6-7H2,(H,11,12);7-8H,1-4H3
InChIKeyDPSBANOBQNVPAI-UHFFFAOYSA-N
XLogP-0.11
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-phenylacetamide
CID 113354468
2-phenyl-N-[[(2-phenylacetyl)amino]methyl]acetamide
CID 13210427
N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-phenylacetamide
CID 110442352
ethane;N-ethyl-2-phenylacetamide;molecular hydrogen
CID 167457544
methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 23345289
2-phenyl-N-(2,2,4-trimethylpentyl)acetamide
CID 165399012
benzene;molecular hydrogen;2-phenyl-N-propylacetamide
CID 144955399
methylphosphane;N-(2-oxopropyl)-2-phenylacetamide
CID 161423403
N-[2-(2-hydroxypropylamino)-2-methylpropyl]-2-phenylacetamide
CID 173411710
(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
CID 141194460
2-(4-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)acetamide
CID 110663977
N-[2-[acetyl(tert-butyl)amino]ethyl]-2-phenylacetamide
CID 113056581

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid (CID 70153085) is 2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid is CC(C)(O)C(C)(C)O.O=C(Cc1ccccc1)NCB(O)O.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid?
The InChIKey is DPSBANOBQNVPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO3.C6H14O2/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8;1-5(2,7)6(3,4)8/h1-5,13-14H,6-7H2,(H,11,12);7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid?
2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid has a molecular weight of 311.19 g/mol, XLogP of -0.11, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;[(2-phenylacetyl)amino]methylboronic acid is sourced from PubChem (CID 70153085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).