methyl (2S)-2-amino-3-(thiophen-2-yl)propanoate

• ChemBase ID: 284582
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: C(=O)([C@H](Cc1sccc1)N)OC
• Canonical SMILES: COC(=O)[C@H](Cc1cccs1)N
• InChI: InChI=1S/C8H11NO2S/c1-11-8(10)7(9)5-6-3-2-4-12-6/h2-4,7H,5,9H2,1H3/t7-/m0/s1
• InChIKey: PNFKFTGEDLBMPB-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(thiophen-2-yl)propanoate
• IUPAC Traditional name: methyl (2S)-2-amino-3-(thiophen-2-yl)propanoate
• Synonyms: methyl (2S)-2-amino-3-(thiophen-2-yl)propanoate

Database IDs

• MDL Number: MFCD11506904
• PubChem SID: 180670113
• PubChem CID: 10899351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17599349
• LogD (pH = 7.4): 1.0393615
• Log P: 1.1363904
• Molar Refractivity: 46.8857 cm^3
• Polarizability: 18.66428 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.625

Product Information

• Purity: 95%