3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 198141
• Molecular Formular: C30H32N2O6
• Molecular Mass: 516.58488
• Monoisotopic Mass: 516.22603675
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H32N2O6/c1-17-13-24-26(20-10-5-6-11-21(20)27(33)36-24)25(14-17)37-28(34)23(32-29(35)38-30(2,3)4)15-18-16-31-22-12-8-7-9-19(18)22/h7-9,12-14,16,23,31H,5-6,10-11,15H2,1-4H3,(H,32,35)/t23-/m0/s1
• InChIKey: LWYYCLXTNRQDNC-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164254051
• PubChem CID: 1752529

CALCULATED PROPERTIES

• Acid pKa: 13.216101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.9162188
• LogD (pH = 7.4): 5.9162183
• Log P: 5.9162188
• Molar Refractivity: 142.1932 cm^3
• Polarizability: 56.270226 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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