(2S)-3-(1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 188951
• Molecular Formular: C27H26N2O6
• Molecular Mass: 474.50514
• Monoisotopic Mass: 474.17908656
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c4c1cccc4)C)cc3)CCCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N2O6/c1-15(25(30)29-23(26(31)32)12-16-14-28-22-9-5-4-6-18(16)22)34-17-10-11-20-19-7-2-3-8-21(19)27(33)35-24(20)13-17/h4-6,9-11,13-15,23,28H,2-3,7-8,12H2,1H3,(H,29,30)(H,31,32)/t15?,23-/m0/s1
• InChIKey: DXICFGQSCWLYEU-GMTBNIFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164244861
• PubChem CID: 16397217

CALCULATED PROPERTIES

• Acid pKa: 3.5915427
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1078467
• LogD (pH = 7.4): 0.66538846
• Log P: 4.0113616
• Molar Refractivity: 127.6321 cm^3
• Polarizability: 50.576073 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds