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

• ChemBase ID: 286589
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: C(=O)(C(N)CSCc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)CSCC(C(=O)O)N
• InChI: InChI=1S/C11H15NO3S/c1-15-9-4-2-3-8(5-9)6-16-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
• InChIKey: MOVFMNSOABLMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09936092
• PubChem SID: 180672120
• PubChem CID: 334018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9424954
• LogD (pH = 7.4): -0.9497755
• Log P: -0.94263905
• Molar Refractivity: 63.9996 cm^3
• Polarizability: 25.319836 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.8960347

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.159

Product Information

• Purity: 95%