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

• ChemBase ID: 196567
• Molecular Formular: C28H29ClN2O6
• Molecular Mass: 524.99266
• Monoisotopic Mass: 524.17141434
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H29ClN2O6/c1-5-8-16-12-25(32)35-23-14-24(20(29)13-19(16)23)36-26(33)22(31-27(34)37-28(2,3)4)11-17-15-30-21-10-7-6-9-18(17)21/h6-7,9-10,12-15,22,30H,5,8,11H2,1-4H3,(H,31,34)/t22-/m0/s1
• InChIKey: RZRAHBBLCKERRY-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-propylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164252477
• PubChem CID: 1801187

CALCULATED PROPERTIES

• Acid pKa: 12.472496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.0750175
• LogD (pH = 7.4): 6.075014
• Log P: 6.0750175
• Molar Refractivity: 139.4019 cm^3
• Polarizability: 55.288147 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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