[[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate

C17H21BN2O3 — CID 59273393

IUPAC[[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate
SMILESNCCC(N)C(=O)OB(c1ccccc1)c1ccc(CO)cc1
InChIInChI=1S/C17H21BN2O3/c19-11-10-16(20)17(22)23-18(14-4-2-1-3-5-14)15-8-6-13(12-21)7-9-15/h1-9,16,21H,10-12,19-20H2
InChIKeyVSAZSSVYDIAMLA-UHFFFAOYSA-N
MW312.18 g/mol
LogP-0.50
Rot. Bonds7

About [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate

[[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate (PubChem CID 59273393) has the molecular formula C17H21BN2O3 and a molecular weight of 312.18 g/mol. Its IUPAC name is [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate.

Molecular Properties

Compound Name[[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate
PubChem CID59273393
Molecular FormulaC17H21BN2O3
Molecular Weight312.18 g/mol
Exact Mass312.16
IUPAC Name[[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate
SMILESNCCC(N)C(=O)OB(c1ccccc1)c1ccc(CO)cc1
InChIInChI=1S/C17H21BN2O3/c19-11-10-16(20)17(22)23-18(14-4-2-1-3-5-14)15-8-6-13(12-21)7-9-15/h1-9,16,21H,10-12,19-20H2
InChIKeyVSAZSSVYDIAMLA-UHFFFAOYSA-N
XLogP-0.50
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate
CID 58414196
[(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane
CID 157115587
[(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate
CID 59273412
[4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol
CID 59273410
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
[[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate
CID 58413974
2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231056
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231146
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate
CID 20550642
methyl acetate;phenylmethanol
CID 174674344
(5R)-2,5-diamino-N'-[4-(hydroxymethyl)phenyl]hexanediamide
CID 134519915

Frequently Asked Questions

What is the IUPAC name of [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate?
The IUPAC name of [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate (CID 59273393) is [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate.
What is the SMILES notation for [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate?
The canonical SMILES for [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate is NCCC(N)C(=O)OB(c1ccccc1)c1ccc(CO)cc1.
What is the InChIKey of [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate?
The InChIKey is VSAZSSVYDIAMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O3/c19-11-10-16(20)17(22)23-18(14-4-2-1-3-5-14)15-8-6-13(12-21)7-9-15/h1-9,16,21H,10-12,19-20H2.
What are the key properties of [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate?
[[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate has a molecular weight of 312.18 g/mol, XLogP of -0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate is sourced from PubChem (CID 59273393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).