(2S)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 201570
• Molecular Formular: C27H24N2O6
• Molecular Mass: 472.48926
• Monoisotopic Mass: 472.1634365
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C27H24N2O6/c1-14-13-34-23-11-24-20(10-19(14)23)15(2)17(27(33)35-24)7-8-25(30)29-22(26(31)32)9-16-12-28-21-6-4-3-5-18(16)21/h3-6,10-13,22,28H,7-9H2,1-2H3,(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: QIMQWJUVHDBXOI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164257480
• PubChem CID: 1760416

CALCULATED PROPERTIES

• Acid pKa: 3.6642811
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1049917
• LogD (pH = 7.4): 0.61879694
• Log P: 3.9383144
• Molar Refractivity: 127.9403 cm^3
• Polarizability: 51.237904 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds