benzyl (3S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 163465
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c12c(cccc1)CN([C@@H](C2)C(=O)OCc1ccccc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C25H30N2O5/c1-17(26-24(30)32-25(2,3)4)22(28)27-15-20-13-9-8-12-19(20)14-21(27)23(29)31-16-18-10-6-5-7-11-18/h5-13,17,21H,14-16H2,1-4H3,(H,26,30)/t17-,21-/m0/s1
• InChIKey: SPTDDNAKFOMLRS-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: benzyl (3S)-2-[(2S)-2-[(tert-butoxycarbonyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• Synonyms: [S-(R*,R*)]-2-[2-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Phenylmethyl Ester; [S-(R*,R*)]-2-[2-tert-Butyloxycarbonylamino-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Phenylmethyl Ester

Database IDs

• CAS Number: 92829-12-4
• PubChem SID: 162257600
• PubChem CID: 18596103

CALCULATED PROPERTIES

• Acid pKa: 13.458192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.878464
• LogD (pH = 7.4): 3.8784637
• Log P: 3.878464
• Molar Refractivity: 120.1197 cm^3
• Polarizability: 47.007465 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid