(2S)-3-amino-2-[(2H-1,3-benzodioxol-5-yl)methyl]propanoic acid

• ChemBase ID: 810041
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)([C@@H](Cc1cc2c(OCO2)cc1)CN)O
• Canonical SMILES: NC[C@@H](C(=O)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H13NO4/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-2,4,8H,3,5-6,12H2,(H,13,14)/t8-/m0/s1
• InChIKey: BTLMAFGMHHKSHH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-[(2H-1,3-benzodioxol-5-yl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-(2H-1,3-benzodioxol-5-ylmethyl)propanoic acid
• Synonyms: (S)-2-AMINOMETHYL-3-BENZO[1,3]DIOXOL-5-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.222379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4303423
• LogD (pH = 7.4): -1.4291798
• Log P: -1.4287829
• Molar Refractivity: 55.7402 cm^3
• Polarizability: 22.23991 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%