(2S)-2-({1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 212942
• Molecular Formular: C30H34N2O7
• Molecular Mass: 534.60016
• Monoisotopic Mass: 534.23660144
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C30H34N2O7/c1-18-22-9-11-25(38-3)19(2)27(22)39-30(37)23(18)10-12-26(33)32-15-13-21(14-16-32)28(34)31-24(29(35)36)17-20-7-5-4-6-8-20/h4-9,11,21,24H,10,12-17H2,1-3H3,(H,31,34)(H,35,36)/t24-/m0/s1
• InChIKey: UDDLQPQKIJUXHP-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({1-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164268852
• PubChem CID: 16404763

CALCULATED PROPERTIES

• Acid pKa: 3.860617
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5924929
• LogD (pH = 7.4): 0.002730942
• Log P: 3.2362778
• Molar Refractivity: 144.4734 cm^3
• Polarizability: 55.75187 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