(2S)-2-({[(1,1-dioxo-1λ6-benzothiophen-2-yl)methoxy]carbonyl}amino)-3-methylbutanoic acid

• ChemBase ID: 295047
• Molecular Formular: C15H17NO6S
• Molecular Mass: 339.36358
• Monoisotopic Mass: 339.07765827
• SMILES: CC(C)[C@@H](C(=O)O)NC(=O)OCC1=Cc2ccccc2S1(=O)=O
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)OCC1=Cc2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C15H17NO6S/c1-9(2)13(14(17)18)16-15(19)22-8-11-7-10-5-3-4-6-12(10)23(11,20)21/h3-7,9,13H,8H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
• InChIKey: MNIQMWXZEBFKHP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(1,1-dioxo-1λ^6-benzothiophen-2-yl)methoxy]carbonyl}amino)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-({[(1,1-dioxo-1λ^6-benzothiophen-2-yl)methoxy]carbonyl}amino)-3-methylbutanoic acid
• Synonyms: N-(Benzo[b]thiophenesulfone-2-methoxycarbonyl)-L-valine; Bsmoc-Val-OH; N-Bsmoc-L-valine; N-Bsmoc-L-缬氨酸

Database IDs

• CAS Number: 197245-17-3
• MDL Number: MFCD03792478
• Beilstein Number: 8275274
• PubChem SID: 180680578
• PubChem CID: 7578064

CALCULATED PROPERTIES

• Acid pKa: 2.9803789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7848074
• LogD (pH = 7.4): -1.7812579
• Log P: 1.6956177
• Molar Refractivity: 82.8771 cm^3
• Polarizability: 32.67078 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156°C
• Optical Rotation: -9 (c=1 in DMF)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%