(2S)-2-amino-3-(thiophen-3-yl)propanoic acid

• ChemBase ID: 77380
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: N[C@H](C(=O)O)Cc1cscc1
• Canonical SMILES: OC(=O)[C@H](Cc1cscc1)N
• InChI: InChI=1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1
• InChIKey: VOIZSAUUYAGTMS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(thiophen-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(thiophen-3-yl)propanoic acid
• Synonyms: 3-Thien-3-yl-D-alanine

Database IDs

• CAS Number: 152612-26-5
• MDL Number: MFCD00065610
• PubChem SID: 162042253
• PubChem CID: 819083

CALCULATED PROPERTIES

• Acid pKa: 2.6219542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4037545
• LogD (pH = 7.4): -1.4075545
• Log P: -1.4035465
• Molar Refractivity: 42.2221 cm^3
• Polarizability: 16.591366 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant