(2R)-2-[(2R)-2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-3-(methylsulfanyl)propanamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 217529
• Molecular Formular: C30H34N2O8S2
• Molecular Mass: 614.72956
• Monoisotopic Mass: 614.17565806
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CSC)CSC)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)N[C@H](C(=O)O)CSC)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C30H34N2O8S2/c1-30(2)11-10-18-22(40-30)13-23(26-19(12-25(34)39-27(18)26)17-8-6-5-7-9-17)38-14-24(33)31-20(15-41-3)28(35)32-21(16-42-4)29(36)37/h5-9,12-13,20-21H,10-11,14-16H2,1-4H3,(H,31,33)(H,32,35)(H,36,37)/t20-,21-/m0/s1
• InChIKey: LOHSFCIPKICUKD-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-3-(methylsulfanyl)propanamido]-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(2R)-2-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-3-(methylsulfanyl)propanamido]-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164273439
• PubChem CID: 16407538

CALCULATED PROPERTIES

• Acid pKa: 3.6169999
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4799362
• LogD (pH = 7.4): 0.021845335
• Log P: 3.3588922
• Molar Refractivity: 170.4293 cm^3
• Polarizability: 62.57757 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds