(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2S)-2-({[(2-methyl-1-phenylpropan-2-yl)oxy]carbonyl}amino)-3-phenylpropanoate

• ChemBase ID: 187506
• Molecular Formular: C30H40N2O4
• Molecular Mass: 492.6496
• Monoisotopic Mass: 492.29880777
• SMILES: C(=O)(N[C@H](C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)Cc1ccccc1)OC(Cc1ccccc1)(C)C
• Canonical SMILES: O=C(OC(Cc1ccccc1)(C)C)N[C@H](C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C30H40N2O4/c1-30(2,21-24-14-7-4-8-15-24)36-29(34)31-26(20-23-12-5-3-6-13-23)28(33)35-22-25-16-11-19-32-18-10-9-17-27(25)32/h3-8,12-15,25-27H,9-11,16-22H2,1-2H3,(H,31,34)/t25-,26-,27+/m0/s1
• InChIKey: BNZBMEAXYPORLG-GMQQYTKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2S)-2-({[(2-methyl-1-phenylpropan-2-yl)oxy]carbonyl}amino)-3-phenylpropanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2S)-2-{[(2-methyl-1-phenylpropan-2-yloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164243416
• PubChem CID: 16396836

CALCULATED PROPERTIES

• Acid pKa: 13.665496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4910595
• LogD (pH = 7.4): 3.9294257
• Log P: 5.8110294
• Molar Refractivity: 141.3599 cm^3
• Polarizability: 55.807472 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds