(2R)-2-[(2R)-2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-4-methylpentanamido]-3-phenylpropanoic acid

• ChemBase ID: 214769
• Molecular Formular: C32H35N3O8
• Molecular Mass: 589.6356
• Monoisotopic Mass: 589.2424151
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C32H35N3O8/c1-17(2)10-24(30(38)35-25(31(39)40)11-20-8-6-5-7-9-20)34-29(37)15-33-28(36)13-23-19(4)22-12-21-18(3)16-42-26(21)14-27(22)43-32(23)41/h5-9,12,14,16-17,24-25H,10-11,13,15H2,1-4H3,(H,33,36)(H,34,37)(H,35,38)(H,39,40)/t24-,25-/m1/s1
• InChIKey: WYOJFLIDRWAAOF-JWQCQUIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-4-methylpentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(2R)-2-[2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]-4-methylpentanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164270679
• PubChem CID: 16405447

CALCULATED PROPERTIES

• Acid pKa: 4.043833
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.5398445
• LogD (pH = 7.4): -0.12610756
• Log P: 3.0072918
• Molar Refractivity: 156.0273 cm^3
• Polarizability: 61.38624 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds