(2S,3R)-2-{2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}-3-methylpentanoic acid

• ChemBase ID: 207580
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC)C
• InChI: InChI=1S/C22H28N2O7/c1-5-12(2)20(21(27)28)24-19(26)11-23-18(25)9-8-16-13(3)15-7-6-14(30-4)10-17(15)31-22(16)29/h6-7,10,12,20H,5,8-9,11H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t12-,20+/m1/s1
• InChIKey: CKVSERXQEKUOME-ODXCJYRJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263490
• PubChem CID: 1780153

CALCULATED PROPERTIES

• Acid pKa: 3.9785967
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.04974627
• LogD (pH = 7.4): -1.5914305
• Log P: 1.5797907
• Molar Refractivity: 111.2158 cm^3
• Polarizability: 43.336903 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds