diphenylboranyl (2S)-2-amino-4-methylpentanoate

C18H22BNO2 — CID 99738149

IUPACdiphenylboranyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OB(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H22BNO2/c1-14(2)13-17(20)18(21)22-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13,20H2,1-2H3/t17-/m0/s1
InChIKeyHEFYWEFHUCZFOZ-KRWDZBQOSA-N
MW295.19 g/mol
LogP1.71
Rot. Bonds6

About diphenylboranyl (2S)-2-amino-4-methylpentanoate

diphenylboranyl (2S)-2-amino-4-methylpentanoate (PubChem CID 99738149) has the molecular formula C18H22BNO2 and a molecular weight of 295.19 g/mol. Its IUPAC name is diphenylboranyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Namediphenylboranyl (2S)-2-amino-4-methylpentanoate
PubChem CID99738149
Molecular FormulaC18H22BNO2
Molecular Weight295.19 g/mol
Exact Mass295.17
IUPAC Namediphenylboranyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OB(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H22BNO2/c1-14(2)13-17(20)18(21)22-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13,20H2,1-2H3/t17-/m0/s1
InChIKeyHEFYWEFHUCZFOZ-KRWDZBQOSA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 diphenylboranyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of diphenylboranyl (2S)-2-amino-4-methylpentanoate (CID 99738149) is diphenylboranyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for diphenylboranyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for diphenylboranyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OB(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylboranyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is HEFYWEFHUCZFOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22BNO2/c1-14(2)13-17(20)18(21)22-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13,20H2,1-2H3/t17-/m0/s1.
What are the key properties of diphenylboranyl (2S)-2-amino-4-methylpentanoate?
diphenylboranyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 295.19 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylboranyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 99738149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).