5-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoic acid

• ChemBase ID: 38474
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: N(CC(=O)CCC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(CNC(=O)OC(C)(C)C)CCC(=O)O
• InChI: InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-6-7(12)4-5-8(13)14/h4-6H2,1-3H3,(H,11,15)(H,13,14)
• InChIKey: DKLUNXGTJHDHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]-4-oxopentanoic acid
• Synonyms: Boc-5-aminolevulinic acid

Database IDs

• MDL Number: MFCD02682635
• PubChem SID: 161001781
• PubChem CID: 17989820

CALCULATED PROPERTIES

• Acid pKa: 3.670263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.328422
• LogD (pH = 7.4): -2.8181002
• Log P: 0.4991101
• Molar Refractivity: 55.3208 cm^3
• Polarizability: 21.786327 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false