(2R)-2-[(2S)-4-(methylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]-2-phenylacetic acid

• ChemBase ID: 215264
• Molecular Formular: C29H30N2O7S
• Molecular Mass: 550.6227
• Monoisotopic Mass: 550.17737231
• 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)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C29H30N2O7S/c1-15-17(3)37-23-14-24-20(12-19(15)23)16(2)21(29(36)38-24)13-25(32)30-22(10-11-39-4)27(33)31-26(28(34)35)18-8-6-5-7-9-18/h5-9,12,14,22,26H,10-11,13H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t22-,26+/m0/s1
• InChIKey: RLGFNDYFXHRQGZ-BKMJKUGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-4-(methylsulfanyl)-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)-4-(methylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164271174
• PubChem CID: 16405877

CALCULATED PROPERTIES

• Acid pKa: 3.7764897
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6958863
• LogD (pH = 7.4): 0.14776288
• Log P: 3.4207933
• Molar Refractivity: 147.0336 cm^3
• Polarizability: 57.615353 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