tert-butyl (2S)-3-amino-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 52986
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C(=O)([C@H](CN)NC(=O)OCc1ccccc1)OC(C)(C)C
• Canonical SMILES: NC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C15H22N2O4/c1-15(2,3)21-13(18)12(9-16)17-14(19)20-10-11-7-5-4-6-8-11/h4-8,12H,9-10,16H2,1-3H3,(H,17,19)/t12-/m0/s1
• InChIKey: GUTOOFAUODQZRP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-3-amino-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: tert-butyl (2S)-3-amino-2-{[(benzyloxy)carbonyl]amino}propanoate
• Synonyms: (S)-3-Amino-2-Cbz-aminopropionic acid tert-butyl ester

Database IDs

• CAS Number: 77215-55-5
• MDL Number: MFCD09991588
• PubChem SID: 162057749
• PubChem CID: 10803731

CALCULATED PROPERTIES

• Acid pKa: 13.411376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9400842
• LogD (pH = 7.4): 0.7235338
• Log P: 1.6299615
• Molar Refractivity: 77.9532 cm^3
• Polarizability: 31.10712 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%