3-[(2R)-3-(1H-indol-3-yl)-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanamido]propanoic acid

• ChemBase ID: 219311
• Molecular Formular: C31H31N3O7
• Molecular Mass: 557.59374
• Monoisotopic Mass: 557.21620035
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)N[C@@H](C(=O)NCCC(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: OC(=O)CCNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C31H31N3O7/c1-15-11-24-28(29-27(15)16(2)18(4)40-29)17(3)21(31(39)41-24)13-25(35)34-23(30(38)32-10-9-26(36)37)12-19-14-33-22-8-6-5-7-20(19)22/h5-8,11,14,23,33H,9-10,12-13H2,1-4H3,(H,32,38)(H,34,35)(H,36,37)/t23-/m1/s1
• InChIKey: LRJFFUXPZCFLTL-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-3-(1H-indol-3-yl)-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanamido]propanoic acid
• IUPAC Traditional name: 3-[(2R)-3-(1H-indol-3-yl)-2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanamido]propanoic acid

Database IDs

• PubChem SID: 164275221
• PubChem CID: 16409220

CALCULATED PROPERTIES

• Acid pKa: 4.2616267
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.0779135
• LogD (pH = 7.4): 0.34785998
• Log P: 3.338458
• Molar Refractivity: 151.0331 cm^3
• Polarizability: 59.6649 Å^3
• Polar Surface Area: 150.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds