4-[(2R)-3-phenyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]butanoic acid

• ChemBase ID: 215050
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@@H](C(=O)NCCCC(=O)O)Cc1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@@H](C(=O)NCCCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C29H30N2O7/c1-16-15-37-26-18(3)27-21(13-20(16)26)17(2)22(29(36)38-27)14-24(32)31-23(12-19-8-5-4-6-9-19)28(35)30-11-7-10-25(33)34/h4-6,8-9,13,15,23H,7,10-12,14H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/t23-/m1/s1
• InChIKey: KINPWTJGBZGWDP-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-3-phenyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-3-phenyl-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanamido]butanoic acid

Database IDs

• PubChem SID: 164270960
• PubChem CID: 16405697

CALCULATED PROPERTIES

• Acid pKa: 4.0635934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8802649
• LogD (pH = 7.4): 0.20732458
• Log P: 3.328796
• Molar Refractivity: 139.5519 cm^3
• Polarizability: 54.557663 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds