diphenylboranyl (2S)-2-amino-4-(methylsulfanyl)butanoate

• ChemBase ID: 299163
• Molecular Formular: C17H20BNO2S
• Molecular Mass: 313.2222
• Monoisotopic Mass: 313.13078029
• SMILES: c1(ccccc1)B(OC(=O)[C@@H](N)CCSC)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OB(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C17H20BNO2S/c1-22-13-12-16(19)17(20)21-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13,19H2,1H3/t16-/m0/s1
• InChIKey: LXKKLABPVUXKKX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylboranyl (2S)-2-amino-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: diphenylboranyl (2S)-2-amino-4-(methylsulfanyl)butanoate
• Synonyms: Diphenylborinic acid L-methionyl ester; L-Methionyl diphenylborinate

Database IDs

• MDL Number: MFCD22380723
• PubChem SID: 180684694
• PubChem CID: 73996184

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.499511
• LogD (pH = 7.4): 4.0985923
• Log P: 4.4069
• Molar Refractivity: 87.607 cm^3
• Polarizability: 36.47747 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%