methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-iodopropanoate

• ChemBase ID: 814152
• Molecular Formular: C12H14INO4
• Molecular Mass: 363.14833
• Monoisotopic Mass: 362.99675593
• SMILES: C(=O)([C@@H](CI)NC(=O)OCc1ccccc1)OC
• Canonical SMILES: IC[C@H](C(=O)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H14INO4/c1-17-11(15)10(7-13)14-12(16)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,16)/t10-/m1/s1
• InChIKey: CADXRZVJHPSEOI-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-iodopropanoate
• IUPAC Traditional name: methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-iodopropanoate
• Synonyms: (S)-methyl 2-(benzyloxycarbonylamino)-3-iodopropanoate

Database IDs

• CAS Number: 74683-70-8

CALCULATED PROPERTIES

• Acid pKa: 12.176407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.497341
• LogD (pH = 7.4): 2.4973345
• Log P: 2.497341
• Molar Refractivity: 73.9273 cm^3
• Polarizability: 29.199558 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%