diphenylboranyl (2S)-2-amino-3-sulfanylpropanoate

• ChemBase ID: 299117
• Molecular Formular: C15H16BNO2S
• Molecular Mass: 285.16904
• Monoisotopic Mass: 285.09948016
• SMILES: c1(ccccc1)B(OC(=O)[C@H](N)CS)c1ccccc1
• Canonical SMILES: SC[C@H](C(=O)OB(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C15H16BNO2S/c17-14(11-20)15(18)19-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,20H,11,17H2/t14-/m1/s1
• InChIKey: SUDWLTDWOVDMJO-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylboranyl (2S)-2-amino-3-sulfanylpropanoate
• IUPAC Traditional name: diphenylboranyl (2S)-2-amino-3-sulfanylpropanoate
• Synonyms: Diphenylborinic acid D-cysteinyl ester; D-Cysteinyl diphenylborinate

Database IDs

• PubChem SID: 180684648
• PubChem CID: 73996149

CALCULATED PROPERTIES

• Acid pKa: 9.959485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1419673
• LogD (pH = 7.4): 3.5736136
• Log P: 3.7535
• Molar Refractivity: 78.2446 cm^3
• Polarizability: 32.781948 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%