(3S)-3-amino-3-(2-ethoxyphenyl)propanoic acid

• ChemBase ID: 270376
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C([C@@H](c1c(OCC)cccc1)N)C(=O)O
• Canonical SMILES: CCOc1ccccc1[C@H](CC(=O)O)N
• InChI: InChI=1S/C11H15NO3/c1-2-15-10-6-4-3-5-8(10)9(12)7-11(13)14/h3-6,9H,2,7,12H2,1H3,(H,13,14)/t9-/m0/s1
• InChIKey: QCWPOXWUXDQVID-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12797109
• PubChem SID: 164326286
• PubChem CID: 1381977

CALCULATED PROPERTIES

• Acid pKa: 3.7460272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1955914
• LogD (pH = 7.4): -1.19416
• Log P: -1.1913743
• Molar Refractivity: 56.1974 cm^3
• Polarizability: 22.251314 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -1.207

Product Information

• Purity: 95%