1-[(2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 212808
• Molecular Formular: C25H32N2O7S
• Molecular Mass: 504.59578
• Monoisotopic Mass: 504.19302237
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C25H32N2O7S/c1-14-17-5-6-20(33-3)15(2)22(17)34-25(32)18(14)13-21(28)26-19(9-12-35-4)23(29)27-10-7-16(8-11-27)24(30)31/h5-6,16,19H,7-13H2,1-4H3,(H,26,28)(H,30,31)/t19-/m0/s1
• InChIKey: UGHSHNPYOMZPQJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164268718
• PubChem CID: 16404674

CALCULATED PROPERTIES

• Acid pKa: 4.13683
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4081684
• LogD (pH = 7.4): -1.288621
• Log P: 1.7868112
• Molar Refractivity: 132.3421 cm^3
• Polarizability: 51.107735 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds