(2S)-3-amino-2-[(E)-[(benzyloxy)(hydroxy)methylidene]amino]propanoic acid

• ChemBase ID: 293599
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1ccc(cc1)CO/C(=N/[C@@H](CN)C(=O)O)/O
• Canonical SMILES: NC[C@@H](C(=O)O)/N=C(/OCc1ccccc1)\O
• InChI: InChI=1S/C11H14N2O4/c12-6-9(10(14)15)13-11(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
• InChIKey: FOXRXVSTFGNURG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-[(E)-[(benzyloxy)(hydroxy)methylidene]amino]propanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-[(E)-[(benzyloxy)(hydroxy)methylidene]amino]propanoic acid
• Synonyms: (S)-3-Amino-2-N-Cbz-propanoic acid

Database IDs

• CAS Number: 35761-26-3
• MDL Number: MFCD00237345
• PubChem SID: 180679130
• PubChem CID: 2756313

CALCULATED PROPERTIES

• Acid pKa: 1.6805619
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2009592
• LogD (pH = 7.4): -4.4752865
• Log P: -1.2231747
• Molar Refractivity: 60.1691 cm^3
• Polarizability: 23.662191 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%