(2R)-2-{[(benzyloxy)carbonyl]amino}propanoic acid

• ChemBase ID: 795896
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)([C@@H](C)NC(=O)OCc1ccccc1)O
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m1/s1
• InChIKey: TYRGLVWXHJRKMT-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• Synonyms: (R)-2-(((Benzyloxy)carbonyl)aMino)propanoic acid

Database IDs

• CAS Number: 26607-51-2

CALCULATED PROPERTIES

• Acid pKa: 3.7509434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16568692
• LogD (pH = 7.4): -1.7003267
• Log P: 1.5838995
• Molar Refractivity: 56.1773 cm^3
• Polarizability: 22.001354 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%