(2S)-3-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 287100
• Molecular Formular: C16H22N2O6
• Molecular Mass: 338.35568
• Monoisotopic Mass: 338.14778643
• SMILES: O=C(O)[C@@H](NC(=O)OC(C)(C)C)CNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O6/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
• InChIKey: QKMSMVGTLTVHLK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-{[(benzyloxy)carbonyl]amino}-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-N3-Cbz-L-2,3-diaminopropionic acid

Database IDs

• CAS Number: 65710-57-8
• PubChem SID: 180672631
• PubChem CID: 2755950

CALCULATED PROPERTIES

• Acid pKa: 3.6737046
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.097997025
• LogD (pH = 7.4): -1.3936716
• Log P: 1.9222052
• Molar Refractivity: 84.2515 cm^3
• Polarizability: 33.165592 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%