2-[(3S)-4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 811899
• Molecular Formular: C15H26N2O5
• Molecular Mass: 314.37734
• Monoisotopic Mass: 314.18417194
• SMILES: C1(=O)[C@@H](N(CCN1CC(=O)O)C(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1C(=O)N(CCN1C(=O)OC(C)(C)C)CC(=O)O)C
• InChI: InChI=1S/C15H26N2O5/c1-10(2)8-11-13(20)16(9-12(18)19)6-7-17(11)14(21)22-15(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,19)/t11-/m0/s1
• InChIKey: CDNNBFMNMGDYJG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-4-(tert-butoxycarbonyl)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid
• Synonyms: (3S)-4-BOC-1-CARBOXYMETHYL-3-ISOBUTYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 3.6176012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54033554
• LogD (pH = 7.4): -1.998776
• Log P: 1.3380402
• Molar Refractivity: 79.6718 cm^3
• Polarizability: 31.35393 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%