ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane

C12H31BN2O4 — CID 144547756

IUPACethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane
SMILESCC.CC(C)C.CNC(C(=O)NCB(O)O)C(C)O
InChIInChI=1S/C6H15BN2O4.C4H10.C2H6/c1-4(10)5(8-2)6(11)9-3-7(12)13;1-4(2)3;1-2/h4-5,8,10,12-13H,3H2,1-2H3,(H,9,11);4H,1-3H3;1-2H3
InChIKeyCFBLRLDAXLRNDO-UHFFFAOYSA-N
MW278.20 g/mol
LogP-0.23
Rot. Bonds5

About ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane

ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane (PubChem CID 144547756) has the molecular formula C12H31BN2O4 and a molecular weight of 278.20 g/mol. Its IUPAC name is ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane.

Molecular Properties

Compound Nameethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane
PubChem CID144547756
Molecular FormulaC12H31BN2O4
Molecular Weight278.20 g/mol
Exact Mass278.24
IUPAC Nameethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane
SMILESCC.CC(C)C.CNC(C(=O)NCB(O)O)C(C)O
InChIInChI=1S/C6H15BN2O4.C4H10.C2H6/c1-4(10)5(8-2)6(11)9-3-7(12)13;1-4(2)3;1-2/h4-5,8,10,12-13H,3H2,1-2H3,(H,9,11);4H,1-3H3;1-2H3
InChIKeyCFBLRLDAXLRNDO-UHFFFAOYSA-N
XLogP-0.23
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
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 ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane?
The IUPAC name of ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane (CID 144547756) is ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane.
What is the SMILES notation for ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane?
The canonical SMILES for ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane is CC.CC(C)C.CNC(C(=O)NCB(O)O)C(C)O.
What is the InChIKey of ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane?
The InChIKey is CFBLRLDAXLRNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15BN2O4.C4H10.C2H6/c1-4(10)5(8-2)6(11)9-3-7(12)13;1-4(2)3;1-2/h4-5,8,10,12-13H,3H2,1-2H3,(H,9,11);4H,1-3H3;1-2H3.
What are the key properties of ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane?
ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane has a molecular weight of 278.20 g/mol, XLogP of -0.23, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane is sourced from PubChem (CID 144547756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).