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

• ChemBase ID: 195801
• Molecular Formular: C28H30N2O6
• Molecular Mass: 490.5476
• Monoisotopic Mass: 490.21038669
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H30N2O6/c1-5-8-17-14-25(31)35-24-15-19(11-12-21(17)24)34-26(32)23(30-27(33)36-28(2,3)4)13-18-16-29-22-10-7-6-9-20(18)22/h6-7,9-12,14-16,23,29H,5,8,13H2,1-4H3,(H,30,33)/t23-/m0/s1
• InChIKey: SIHHJWBOWAQHNU-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251711
• PubChem CID: 1799414

CALCULATED PROPERTIES

• Acid pKa: 13.045848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4709725
• LogD (pH = 7.4): 5.4709716
• Log P: 5.4709725
• Molar Refractivity: 134.5971 cm^3
• Polarizability: 53.390675 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