2,5-dioxopyrrolidin-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 286905
• Molecular Formular: C15H24N2O6
• Molecular Mass: 328.36086
• Monoisotopic Mass: 328.1634365
• SMILES: [C@H](NC(=O)OC(C)(C)C)(C(C)CC)C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: CCC([C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H24N2O6/c1-6-9(2)12(16-14(21)22-15(3,4)5)13(20)23-17-10(18)7-8-11(17)19/h9,12H,6-8H2,1-5H3,(H,16,21)/t9?,12-/m0/s1
• InChIKey: FATJLEZSGFVHQA-ACGXKRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate
• Synonyms: Boc-Ile-OSu

Database IDs

• CAS Number: 3392-08-3
• MDL Number: MFCD00022585
• PubChem SID: 180672436
• PubChem CID: 13917931

CALCULATED PROPERTIES

• Acid pKa: 13.238593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6150353
• LogD (pH = 7.4): 1.6150348
• Log P: 1.6150353
• Molar Refractivity: 79.5207 cm^3
• Polarizability: 31.732225 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%