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

• ChemBase ID: 284588
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(C[C@@H](C(=O)OC)N)c(ccs1)C
• Canonical SMILES: COC(=O)[C@H](Cc1sccc1C)N
• InChI: InChI=1S/C9H13NO2S/c1-6-3-4-13-8(6)5-7(10)9(11)12-2/h3-4,7H,5,10H2,1-2H3/t7-/m0/s1
• InChIKey: PHRQSUQXTORKLE-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506906
• PubChem SID: 180670119
• PubChem CID: 54596070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31209433
• LogD (pH = 7.4): 1.5472217
• Log P: 1.6498119
• Molar Refractivity: 51.9269 cm^3
• Polarizability: 20.415794 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%