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

• ChemBase ID: 38573
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: C(=O)(C(CN(C)C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CN(CC(C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C10H20N2O4/c1-10(2,3)16-9(15)11-7(8(13)14)6-12(4)5/h7H,6H2,1-5H3,(H,11,15)(H,13,14)
• InChIKey: VCDQZVYJKDSORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(dimethylamino)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(dimethylamino)propanoic acid
• Synonyms: Boc-aza-DL-leucine

Database IDs

• CAS Number: 851653-36-6
• MDL Number: MFCD04972270
• PubChem SID: 161001880
• PubChem CID: 13850981

CALCULATED PROPERTIES

• Acid pKa: 3.1258228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1517777
• LogD (pH = 7.4): -2.1831787
• Log P: -2.1516914
• Molar Refractivity: 58.6408 cm^3
• Polarizability: 23.16858 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false