(2R)-2-[(2R)-3-methyl-2-[2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanamido]-3-phenylpropanoic acid

• ChemBase ID: 215656
• Molecular Formular: C34H39N3O8
• Molecular Mass: 617.68876
• Monoisotopic Mass: 617.27371522
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C34H39N3O8/c1-17(2)29(32(40)36-26(33(41)42)14-22-10-8-7-9-11-22)37-28(39)16-35-27(38)13-12-23-19(4)25-15-24-18(3)21(6)44-30(24)20(5)31(25)45-34(23)43/h7-11,15,17,26,29H,12-14,16H2,1-6H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/t26-,29-/m1/s1
• InChIKey: XKIVXHGTBZLIDQ-GGXMVOPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-3-methyl-2-[2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(2R)-3-methyl-2-[2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]butanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271566
• PubChem CID: 16406223

CALCULATED PROPERTIES

• Acid pKa: 3.9996397
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.2883966
• LogD (pH = 7.4): 0.6389413
• Log P: 3.798228
• Molar Refractivity: 166.1412 cm^3
• Polarizability: 64.90864 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