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

• ChemBase ID: 215935
• 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)Cc1ccccc1)CSC
• Canonical SMILES: CSC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C29H30N2O7S/c1-15-17(3)37-24-13-25-20(11-19(15)24)16(2)21(29(36)38-25)12-26(32)30-23(14-39-4)27(33)31-22(28(34)35)10-18-8-6-5-7-9-18/h5-9,11,13,22-23H,10,12,14H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t22-,23-/m0/s1
• InChIKey: MUJISGBIDQPIEC-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271845
• PubChem CID: 16406441

CALCULATED PROPERTIES

• Acid pKa: 3.8688395
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8578435
• LogD (pH = 7.4): 0.2641685
• Log P: 3.4935873
• Molar Refractivity: 147.0772 cm^3
• Polarizability: 57.61976 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