2-[(5S)-4-[(tert-butoxy)carbonyl]-2-oxo-5-(propan-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 802640
• Molecular Formular: C14H24N2O5
• Molecular Mass: 300.35076
• Monoisotopic Mass: 300.16852188
• SMILES: [C@@H]1(CN(C(=O)CN1C(=O)OC(C)(C)C)CC(=O)O)C(C)C
• Canonical SMILES: CC([C@H]1CN(CC(=O)O)C(=O)CN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H24N2O5/c1-9(2)10-6-15(8-12(18)19)11(17)7-16(10)13(20)21-14(3,4)5/h9-10H,6-8H2,1-5H3,(H,18,19)/t10-/m1/s1
• InChIKey: MKNNJWDQHQGEHN-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5S)-4-[(tert-butoxy)carbonyl]-2-oxo-5-(propan-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(5S)-4-(tert-butoxycarbonyl)-5-isopropyl-2-oxopiperazin-1-yl]acetic acid
• Synonyms: (S)-4-CARBOXYMETHYL-2-ISOPROPYL-5-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.5450914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1290485
• LogD (pH = 7.4): -2.5421865
• Log P: 0.81923604
• Molar Refractivity: 74.9187 cm^3
• Polarizability: 29.528759 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%