(2S)-2-amino-3-phenyl-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 242078
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: C(=O)(NCc1sccc1)[C@H](Cc1ccccc1)N
• Canonical SMILES: O=C([C@H](Cc1ccccc1)N)NCc1cccs1
• InChI: InChI=1S/C14H16N2OS/c15-13(9-11-5-2-1-3-6-11)14(17)16-10-12-7-4-8-18-12/h1-8,13H,9-10,15H2,(H,16,17)/t13-/m0/s1
• InChIKey: UBSZPRMSBCSQRU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: (2S)-2-amino-3-phenyl-N-(thiophen-2-ylmethyl)propanamide

Database IDs

• MDL Number: MFCD09723776
• PubChem SID: 164297988
• PubChem CID: 22689946

CALCULATED PROPERTIES

• Acid pKa: 14.27982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26507202
• LogD (pH = 7.4): 1.4287094
• Log P: 2.131703
• Molar Refractivity: 73.3377 cm^3
• Polarizability: 28.669865 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%