3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 198361
• Molecular Formular: C28H24ClNO6
• Molecular Mass: 505.94626
• Monoisotopic Mass: 505.12921517
• SMILES: c1(c(c2c(oc1=O)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)c(c2)Cl)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1)C)OCc1ccccc1
• InChI: InChI=1S/C28H24ClNO6/c1-17-21-14-23(29)25(15-24(21)35-27(32)22(17)13-19-9-5-3-6-10-19)36-26(31)18(2)30-28(33)34-16-20-11-7-4-8-12-20/h3-12,14-15,18H,13,16H2,1-2H3,(H,30,33)/t18-/m0/s1
• InChIKey: YUDYQFFYLDVEDO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164254271
• PubChem CID: 1802178

CALCULATED PROPERTIES

• Acid pKa: 12.214142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.075228
• LogD (pH = 7.4): 6.0752225
• Log P: 6.075228
• Molar Refractivity: 134.3545 cm^3
• Polarizability: 52.321934 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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