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

• ChemBase ID: 274796
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(C[C@@H](C(=O)O)N)c(ccs1)C
• Canonical SMILES: OC(=O)[C@H](Cc1sccc1C)N
• InChI: InChI=1S/C8H11NO2S/c1-5-2-3-12-7(5)4-6(9)8(10)11/h2-3,6H,4,9H2,1H3,(H,10,11)/t6-/m0/s1
• InChIKey: KGATZGKFEJXZOA-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-methylthiophen-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3-methylthiophen-2-yl)propanoic acid
• Synonyms: (2S)-2-amino-3-(3-methylthiophen-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD10565733
• PubChem SID: 164330706
• PubChem CID: 40605039

CALCULATED PROPERTIES

• Acid pKa: 2.8575954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.75691044
• LogD (pH = 7.4): -0.7611535
• Log P: -0.7564892
• Molar Refractivity: 47.1578 cm^3
• Polarizability: 18.340693 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.461

Product Information

• Purity: 95%