2-{[(tert-butoxy)carbonyl]amino}-4-(methylamino)butanoic acid

• ChemBase ID: 298149
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: CC(C)(C)OC(=O)NC(CCNC)C(=O)O
• Canonical SMILES: CNCCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O4/c1-10(2,3)16-9(15)12-7(8(13)14)5-6-11-4/h7,11H,5-6H2,1-4H3,(H,12,15)(H,13,14)
• InChIKey: KXQPIMFUKIWMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-(methylamino)butanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-(methylamino)butanoic acid
• Synonyms: (±)-2-(Boc-amino)-3-(dimethylamino)propionic acid; N-tert-Butoxycarbonyl-3-dimethylamino-DL-alanine; N-Boc-3-dimethylamino-DL-alanine; N-Boc-3-二甲基氨-DL-丙氨酸

Database IDs

• CAS Number: 851653-36-6
• MDL Number: MFCD04972270
• PubChem SID: 180683680
• PubChem CID: 14291863

CALCULATED PROPERTIES

• Acid pKa: 3.7993698
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.226421
• LogD (pH = 7.4): -2.2198815
• Log P: -2.2197301
• Molar Refractivity: 58.2115 cm^3
• Polarizability: 23.16858 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%