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

• ChemBase ID: 197437
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c4c1cccc4)cc3)CCC2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H28N2O6/c1-28(2,3)36-27(33)30-23(13-16-15-29-22-10-5-4-7-18(16)22)26(32)34-17-11-12-20-19-8-6-9-21(19)25(31)35-24(20)14-17/h4-5,7,10-12,14-15,23,29H,6,8-9,13H2,1-3H3,(H,30,33)/t23-/m0/s1
• InChIKey: MTEONFRRJIZFDJ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253347
• PubChem CID: 1751102

CALCULATED PROPERTIES

• Acid pKa: 12.991675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9582286
• LogD (pH = 7.4): 4.9582276
• Log P: 4.9582286
• Molar Refractivity: 132.551 cm^3
• Polarizability: 52.66321 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