methyl (2S)-3-amino-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 70703
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: C(=O)([C@H](CN)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: NC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h6H,5,10H2,1-4H3,(H,11,13)/t6-/m0/s1
• InChIKey: HNGRJOCEIWGCTB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-amino-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: methyl (2S)-3-amino-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: (S)-Methyl 3-amino-2-((tert-butoxycarbonyl)-amino)propanoate

Database IDs

• CAS Number: 61040-20-8
• PubChem SID: 162036416
• PubChem CID: 11746086

CALCULATED PROPERTIES

• Acid pKa: 13.371993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6645684
• LogD (pH = 7.4): -1.0009545
• Log P: -0.094511636
• Molar Refractivity: 53.3406 cm^3
• Polarizability: 21.583197 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%