3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196084
• Molecular Formular: C31H31NO6
• Molecular Mass: 513.58094
• Monoisotopic Mass: 513.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-20-24-16-15-23(19-27(24)37-28(33)25(20)17-21-11-7-5-8-12-21)36-29(34)26(18-22-13-9-6-10-14-22)32-30(35)38-31(2,3)4/h5-16,19,26H,17-18H2,1-4H3,(H,32,35)/t26-/m0/s1
• InChIKey: BLKVIDCSMJZHRK-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164251994
• PubChem CID: 1800037

CALCULATED PROPERTIES

• Acid pKa: 12.957487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.4569964
• LogD (pH = 7.4): 6.4569955
• Log P: 6.4569964
• Molar Refractivity: 143.3617 cm^3
• Polarizability: 55.94323 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds