(2S)-2-[(2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanamido]propanoic acid

• ChemBase ID: 212230
• Molecular Formular: C22H28N2O8S
• Molecular Mass: 480.53132
• Monoisotopic Mass: 480.15663687
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H28N2O8S/c1-11-13-8-17(30-3)18(31-4)10-16(13)32-22(29)14(11)9-19(25)24-15(6-7-33-5)20(26)23-12(2)21(27)28/h8,10,12,15H,6-7,9H2,1-5H3,(H,23,26)(H,24,25)(H,27,28)/t12-,15-/m0/s1
• InChIKey: MXAGJZPOSARCKA-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanamido]propanoic acid

Database IDs

• PubChem SID: 164268140
• PubChem CID: 16404329

CALCULATED PROPERTIES

• Acid pKa: 3.837077
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.80071545
• LogD (pH = 7.4): -2.379291
• Log P: 0.86567944
• Molar Refractivity: 121.064 cm^3
• Polarizability: 47.122627 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds