2,5-dioxopyrrolidin-1-yl 2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanoate

• ChemBase ID: 162660
• Molecular Formular: C20H33N3O7
• Molecular Mass: 427.49192
• Monoisotopic Mass: 427.23185041
• SMILES: C(C)(OC(=O)N[C@@H](C(C)C)C(=O)NC(C(=O)ON1C(=O)CCC1=O)CC(C)C)(C)C
• Canonical SMILES: CC(CC(C(=O)ON1C(=O)CCC1=O)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H33N3O7/c1-11(2)10-13(18(27)30-23-14(24)8-9-15(23)25)21-17(26)16(12(3)4)22-19(28)29-20(5,6)7/h11-13,16H,8-10H2,1-7H3,(H,21,26)(H,22,28)/t13?,16-/m0/s1
• InChIKey: SOBQOJZFQOOYKN-VYIIXAMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]-4-methylpentanoate
• Synonyms: N-Boc-Val-L-leu-NHS; 1-[[N-[N-[(1,1-Dimethylethoxy)carbonyl]-L-valyl]-L-leucyl]oxy]-2,5-pyrrolidinedione; N-Boc-L-valinyl-L-leucinyl N-Hydroxysuccinimide Ester

Database IDs

• CAS Number: 84642-33-1
• PubChem SID: 162256795
• PubChem CID: 46783692

CALCULATED PROPERTIES

• Acid pKa: 12.178328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8880577
• LogD (pH = 7.4): 1.8880514
• Log P: 1.8880578
• Molar Refractivity: 105.8907 cm^3
• Polarizability: 42.152866 Å^3
• Polar Surface Area: 131.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; DMSO; Ethyl Acetate
• Apperance: White Solid