1-benzyl 2-oxo-4-phenyl-2H-chromen-7-yl (4S)-4-{[(benzyloxy)carbonyl]amino}pentanedioate

• ChemBase ID: 181496
• Molecular Formular: C35H29NO8
• Molecular Mass: 591.60666
• Monoisotopic Mass: 591.18931689
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(CC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H29NO8/c37-32(41-22-24-10-4-1-5-11-24)19-18-30(36-35(40)42-23-25-12-6-2-7-13-25)34(39)43-27-16-17-28-29(26-14-8-3-9-15-26)21-33(38)44-31(28)20-27/h1-17,20-21,30H,18-19,22-23H2,(H,36,40)/t30-/m0/s1
• InChIKey: OIFPUZIJOVSQGY-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-oxo-4-phenyl-2H-chromen-7-yl (4S)-4-{[(benzyloxy)carbonyl]amino}pentanedioate
• IUPAC Traditional name: 1-benzyl 2-oxo-4-phenylchromen-7-yl (4S)-4-{[(benzyloxy)carbonyl]amino}pentanedioate

Database IDs

• PubChem SID: 164237406
• PubChem CID: 16395216

CALCULATED PROPERTIES

• Acid pKa: 12.833527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.148281
• LogD (pH = 7.4): 6.1482797
• Log P: 6.148281
• Molar Refractivity: 169.9394 cm^3
• Polarizability: 62.61231 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds