(2S,3R)-2-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylpentanoic acid

• ChemBase ID: 221225
• Molecular Formular: C21H27NO7
• Molecular Mass: 405.44158
• Monoisotopic Mass: 405.17875221
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2OC)OC)C
• InChI: InChI=1S/C21H27NO7/c1-6-11(2)17(20(24)25)22-16(23)10-8-14-12(3)13-7-9-15(27-4)19(28-5)18(13)29-21(14)26/h7,9,11,17H,6,8,10H2,1-5H3,(H,22,23)(H,24,25)/t11-,17+/m1/s1
• InChIKey: IFCSTIWTUVNXRA-DIFFPNOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[3-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)propanamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164277135
• PubChem CID: 42507371

CALCULATED PROPERTIES

• Acid pKa: 3.6283545
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6593506
• LogD (pH = 7.4): -0.80555075
• Log P: 2.5274026
• Molar Refractivity: 104.8755 cm^3
• Polarizability: 40.948677 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds