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

• ChemBase ID: 295038
• Molecular Formular: C14H15NO6S
• Molecular Mass: 325.337
• Monoisotopic Mass: 325.06200821
• SMILES: CC[C@@H](C(=O)O)NC(=O)OCC1=Cc2ccccc2S1(=O)=O
• Canonical SMILES: CC[C@@H](C(=O)O)NC(=O)OCC1=Cc2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C14H15NO6S/c1-2-11(13(16)17)15-14(18)21-8-10-7-9-5-3-4-6-12(9)22(10,19)20/h3-7,11H,2,8H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
• InChIKey: MVDRBIHLJOPPCQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(1,1-dioxo-1λ^6-benzothiophen-2-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2S)-2-({[(1,1-dioxo-1λ^6-benzothiophen-2-yl)methoxy]carbonyl}amino)butanoic acid
• Synonyms: N-(Benzo[b]thiophenesulfone-2-methoxycarbonyl)-L-2-aminobutyric acid; Bsmoc-Abu-OH; N-Bsmoc-L-2-aminobutyric acid; N-Bsmoc-L-2-氨基丁酸

Database IDs

• MDL Number: MFCD03792469
• PubChem SID: 180680569
• PubChem CID: 7577985

CALCULATED PROPERTIES

• Acid pKa: 2.885217
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.235312
• LogD (pH = 7.4): -2.1560884
• Log P: 1.3306448
• Molar Refractivity: 78.4055 cm^3
• Polarizability: 30.846458 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-122°C
• Optical Rotation: -18 (c=1 in DMF)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%