4-oxo-3-phenoxy-4H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 180789
• Molecular Formular: C31H28N2O7
• Molecular Mass: 540.56322
• Monoisotopic Mass: 540.18965125
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)Oc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H28N2O7/c1-31(2,3)40-30(36)33-25(15-19-17-32-24-12-8-7-11-22(19)24)29(35)39-21-13-14-23-26(16-21)37-18-27(28(23)34)38-20-9-5-4-6-10-20/h4-14,16-18,25,32H,15H2,1-3H3,(H,33,36)/t25-/m0/s1
• InChIKey: QOWNMHGJWCTBBS-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164236699
• PubChem CID: 1640428

CALCULATED PROPERTIES

• Acid pKa: 12.891526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.7255898
• LogD (pH = 7.4): 5.725589
• Log P: 5.7255898
• Molar Refractivity: 147.0799 cm^3
• Polarizability: 58.044952 Å^3
• Polar Surface Area: 115.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds