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

• ChemBase ID: 215358
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C29H30N2O7/c1-15-14-37-25-17(3)26-22(13-21(15)25)16(2)20(29(36)38-26)10-11-24(32)30-18(4)27(33)31-23(28(34)35)12-19-8-6-5-7-9-19/h5-9,13-14,18,23H,10-12H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t18-,23-/m0/s1
• InChIKey: GWJPZODEJKTZCR-MBSDFSHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271268
• PubChem CID: 16405959

CALCULATED PROPERTIES

• Acid pKa: 3.944192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.253319
• LogD (pH = 7.4): 0.6262482
• Log P: 3.816455
• Molar Refractivity: 139.1924 cm^3
• Polarizability: 54.557728 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds