(2R)-2-[(E)-[(benzyloxy)(hydroxy)methylidene]amino]-3-hydroxypropanoic acid

• ChemBase ID: 289218
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c1ccc(cc1)CO/C(=N/[C@H](CO)C(=O)O)/O
• Canonical SMILES: OC[C@H](C(=O)O)/N=C(/OCc1ccccc1)\O
• InChI: InChI=1S/C11H13NO5/c13-6-9(10(14)15)12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t9-/m1/s1
• InChIKey: GNIDSOFZAKMQAO-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(E)-[(benzyloxy)(hydroxy)methylidene]amino]-3-hydroxypropanoic acid
• IUPAC Traditional name: (2R)-2-[(E)-[(benzyloxy)(hydroxy)methylidene]amino]-3-hydroxypropanoic acid
• Synonyms: Cbz-D-Ser-OH

Database IDs

• CAS Number: 6081-61-4
• MDL Number: MFCD00063144
• PubChem SID: 180674749
• PubChem CID: 489184

CALCULATED PROPERTIES

• Acid pKa: 1.8170913
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.703884
• LogD (pH = 7.4): -5.4776745
• Log P: 1.323527
• Molar Refractivity: 58.5116 cm^3
• Polarizability: 22.805122 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%