(2R)-2-[(2S)-3-methyl-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]-2-phenylacetic acid

• ChemBase ID: 210906
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C29H30N2O7/c1-14(2)25(27(33)31-26(28(34)35)18-9-7-6-8-10-18)30-24(32)12-21-16(4)20-11-19-15(3)17(5)37-22(19)13-23(20)38-29(21)36/h6-11,13-14,25-26H,12H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/t25-,26+/m0/s1
• InChIKey: HMWJZUXCXLSLJO-IZZNHLLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-3-methyl-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(2S)-3-methyl-2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164266816
• PubChem CID: 1794549

CALCULATED PROPERTIES

• Acid pKa: 3.8166652
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9707568
• LogD (pH = 7.4): 0.40220115
• Log P: 3.65686
• Molar Refractivity: 138.9405 cm^3
• Polarizability: 54.551285 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds