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

• ChemBase ID: 289556
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: C[C@H](Nc1csc2ccccc12)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](Nc1csc2c1cccc2)C
• InChI: InChI=1S/C11H11NO2S/c1-7(11(13)14)12-9-6-15-10-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14)/t7-/m0/s1
• InChIKey: YPJJGMCMOHDOFZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72120-71-9
• PubChem SID: 180675087
• PubChem CID: 54520347

CALCULATED PROPERTIES

• Acid pKa: 5.2495723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.924974
• LogD (pH = 7.4): 0.23308358
• Log P: 2.3687963
• Molar Refractivity: 60.1704 cm^3
• Polarizability: 23.642332 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%