(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 210136
• Molecular Formular: C28H30N2O8
• Molecular Mass: 522.5464
• Monoisotopic Mass: 522.20021593
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C28H30N2O8/c1-15-19-10-11-23(37-3)16(2)25(19)38-28(36)20(15)14-24(32)29-21(13-17-6-8-18(31)9-7-17)26(33)30-12-4-5-22(30)27(34)35/h6-11,21-22,31H,4-5,12-14H2,1-3H3,(H,29,32)(H,34,35)/t21-,22-/m0/s1
• InChIKey: NZZFRBHRCPVNNB-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266046
• PubChem CID: 16403139

CALCULATED PROPERTIES

• Acid pKa: 3.701107
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.71299046
• LogD (pH = 7.4): -0.7976496
• Log P: 2.5107703
• Molar Refractivity: 136.8423 cm^3
• Polarizability: 52.719223 Å^3
• Polar Surface Area: 142.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds