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

• ChemBase ID: 195752
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N2O6/c1-15-16(2)24(30)34-23-13-18(10-11-19(15)23)33-25(31)22(29-26(32)35-27(3,4)5)12-17-14-28-21-9-7-6-8-20(17)21/h6-11,13-14,22,28H,12H2,1-5H3,(H,29,32)/t22-/m0/s1
• InChIKey: ZMAAJYPFDLOUDN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251662
• PubChem CID: 1799293

CALCULATED PROPERTIES

• Acid pKa: 13.045296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.977386
• LogD (pH = 7.4): 4.977385
• Log P: 4.977386
• Molar Refractivity: 129.7522 cm^3
• Polarizability: 51.549698 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