methyl (2R)-3-(3-benzyl-3,4-dihydro-2H-1,3-benzoxazin-6-yl)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 183341
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: c12c(OCN(C1)Cc1ccccc1)ccc(c2)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc2c(c1)CN(CO2)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H28N2O5/c1-32-26(30)24(28-27(31)33-18-21-10-6-3-7-11-21)15-22-12-13-25-23(14-22)17-29(19-34-25)16-20-8-4-2-5-9-20/h2-14,24H,15-19H2,1H3,(H,28,31)/t24-/m1/s1
• InChIKey: ZQEUGPFFUKSWLP-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-(3-benzyl-3,4-dihydro-2H-1,3-benzoxazin-6-yl)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: methyl (2R)-3-(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164239251
• PubChem CID: 1761199

CALCULATED PROPERTIES

• Acid pKa: 13.115403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.612539
• LogD (pH = 7.4): 4.829294
• Log P: 4.832895
• Molar Refractivity: 128.0244 cm^3
• Polarizability: 50.216717 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds