(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid

• ChemBase ID: 77374
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: N[C@H](C(=O)O)Cc1csc2c1cccc2
• Canonical SMILES: OC(=O)[C@H](Cc1csc2c1cccc2)N
• InChI: InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m0/s1
• InChIKey: GAUUPDQWKHTCAX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid
• Synonyms: 3-Benzo[b]thiophen-3-yl-L-alanine

Database IDs

• CAS Number: 72170-71-9
• MDL Number: MFCD00079684
• PubChem SID: 162042247
• PubChem CID: 150953

CALCULATED PROPERTIES

• Acid pKa: 2.913764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30720684
• LogD (pH = 7.4): -0.3108683
• Log P: -0.30669507
• Molar Refractivity: 58.4564 cm^3
• Polarizability: 24.047178 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant