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

• ChemBase ID: 70993
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: C(=O)([C@H](CNC(=O)OC(C)(C)C)N)OC
• Canonical SMILES: COC(=O)[C@H](CNC(=O)OC(C)(C)C)N
• InChI: InChI=1S/C9H18N2O4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6H,5,10H2,1-4H3,(H,11,13)/t6-/m0/s1
• InChIKey: AXLHVTKGDPVANO-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: methyl (2S)-2-amino-3-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: (S)-Methyl 2-amino-3-((tert-butoxycarbonyl)-amino)propanoate; methyl (2S)-2-amino-3-{[(tert-butoxy)carbonyl]amino}propanoate; (S)-Methyl 2-amino-3-((tert-butoxycarbonyl)amino)propanoate; 3-[[(1,1-Dimethylethoxy)carbonyl]amino]-L-alanine Ethyl Ester; (2S)-2-Amino-3-[(tert-butoxycarbonyl)amino]propionic Acid Methyl Ester; Methyl 3-[t-Butyloxycarbonyl)amino]-L-alanine

Database IDs

• CAS Number: 77087-60-6
• MDL Number: MFCD04039602
• PubChem SID: 162036701
• PubChem CID: 7021143

CALCULATED PROPERTIES

• Acid pKa: 14.575849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0217932
• LogD (pH = 7.4): -0.13374324
• 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

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Hexane
• Apperance: Viscous Yellow Oil
• Hydrophobicity(logP): 0.271

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%