benzyl (2S,3aS,7aS)-1-(2-{[(tert-butoxy)carbonyl]amino}(2H4)propanoyl)-octahydro-1H-indole-2-carboxylate

• ChemBase ID: 162463
• Molecular Formular: C24H34N2O5
• Molecular Mass: 430.53716
• Monoisotopic Mass: 430.2467722
• SMILES: O(C(=O)NC(C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)OCc1ccccc1)C)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)N1[C@@H](C[C@H]2[C@@H]1CCCC2)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H34N2O5/c1-16(25-23(29)31-24(2,3)4)21(27)26-19-13-9-8-12-18(19)14-20(26)22(28)30-15-17-10-6-5-7-11-17/h5-7,10-11,16,18-20H,8-9,12-15H2,1-4H3,(H,25,29)/t16?,18-,19-,20-/m0/s1
• InChIKey: ZPJOTIGLPUVGAO-DMSDIXQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3aS,7aS)-1-(2-{[(tert-butoxy)carbonyl]amino}(^2H₄)propanoyl)-octahydro-1H-indole-2-carboxylate
• IUPAC Traditional name: benzyl (2S,3aS,7aS)-1-{2-[(tert-butoxycarbonyl)amino](^2H₄)propanoyl}-octahydroindole-2-carboxylate
• Synonyms: N-(N-tert-Boc-alanoyl)-L-(2S,3aS,7aS)-octahydro-indole-2-carboxylic Acid-d4 Benzyl Ester

Database IDs

• PubChem SID: 162256598
• PubChem CID: 71314132

CALCULATED PROPERTIES

• Acid pKa: 13.544096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.804813
• LogD (pH = 7.4): 3.8048127
• Log P: 3.804813
• Molar Refractivity: 115.9517 cm^3
• Polarizability: 45.91024 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol,
• Apperance: Brown Oil