(2S,3S)-N-(3-hydroxypropyl)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]-3-methylpentanamide

• ChemBase ID: 217230
• Molecular Formular: C29H35N3O8
• Molecular Mass: 553.6035
• Monoisotopic Mass: 553.2424151
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)NCCCO)[C@H](CC)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: OCCCNC(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C29H35N3O8/c1-4-18(2)28(29(37)30-12-5-13-33)32-25(34)16-31-26(35)17-39-21-10-11-22-23(15-27(36)40-24(22)14-21)19-6-8-20(38-3)9-7-19/h6-11,14-15,18,28,33H,4-5,12-13,16-17H2,1-3H3,(H,30,37)(H,31,35)(H,32,34)/t18-,28-/m0/s1
• InChIKey: OAECIRJLDAVULD-JMQGSBJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-N-(3-hydroxypropyl)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-N-(3-hydroxypropyl)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)acetamido]-3-methylpentanamide

Database IDs

• PubChem SID: 164273140
• PubChem CID: 16407326

CALCULATED PROPERTIES

• Acid pKa: 11.8011675
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.8560516
• LogD (pH = 7.4): 0.85603654
• Log P: 0.8560518
• Molar Refractivity: 155.6864 cm^3
• Polarizability: 56.72938 Å^3
• Polar Surface Area: 152.29 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds