2-amino-3-{[(2-methoxyphenyl)methyl]sulfanyl}propanoic acid

• ChemBase ID: 234990
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: C(=O)(C(N)CSCc1c(OC)cccc1)O
• Canonical SMILES: COc1ccccc1CSCC(C(=O)O)N
• InChI: InChI=1S/C11H15NO3S/c1-15-10-5-3-2-4-8(10)6-16-7-9(12)11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)
• InChIKey: QBEIRCJHPFBVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-{[(2-methoxyphenyl)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-amino-3-{[(2-methoxyphenyl)methyl]sulfanyl}propanoic acid
• Synonyms: 2-amino-3-{[(2-methoxyphenyl)methyl]sulfanyl}propanoic acid

Database IDs

• MDL Number: MFCD12169869
• PubChem SID: 164290900
• PubChem CID: 20495521

CALCULATED PROPERTIES

• Acid pKa: 2.1136065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9422935
• LogD (pH = 7.4): -0.9495181
• Log P: -0.94239736
• Molar Refractivity: 63.9996 cm^3
• Polarizability: 25.320047 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.159

Product Information

• Purity: 95%