(2R)-3-methyl-2-[(2S)-3-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]butanoic acid

• ChemBase ID: 216001
• Molecular Formular: C25H30N2O7S
• Molecular Mass: 502.5799
• Monoisotopic Mass: 502.17737231
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)CSC)C)cc1c(c2C)occ1C
• Canonical SMILES: CSC[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H30N2O7S/c1-11(2)20(24(30)31)27-23(29)18(10-35-6)26-19(28)8-17-13(4)16-7-15-12(3)9-33-21(15)14(5)22(16)34-25(17)32/h7,9,11,18,20H,8,10H2,1-6H3,(H,26,28)(H,27,29)(H,30,31)/t18-,20-/m1/s1
• InChIKey: LAJNJUVTVIIVAH-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271911
• PubChem CID: 16406485

CALCULATED PROPERTIES

• Acid pKa: 3.8875008
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4208707
• LogD (pH = 7.4): -0.18139389
• Log P: 3.0386162
• Molar Refractivity: 131.3453 cm^3
• Polarizability: 51.737587 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds