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

• ChemBase ID: 197914
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Oc1cc2oc(=O)ccc2cc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O6/c1-25(2,3)33-24(30)27-20(12-16-14-26-19-7-5-4-6-18(16)19)23(29)31-17-10-8-15-9-11-22(28)32-21(15)13-17/h4-11,13-14,20,26H,12H2,1-3H3,(H,27,30)/t20-/m0/s1
• InChIKey: ZCMRZDBQYZHFQN-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253824
• PubChem CID: 1801908

CALCULATED PROPERTIES

• Acid pKa: 13.0638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2824407
• LogD (pH = 7.4): 4.2824397
• Log P: 4.2824407
• Molar Refractivity: 121.1131 cm^3
• Polarizability: 47.870304 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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