(2S,3R)-2-{2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid

• ChemBase ID: 205493
• Molecular Formular: C21H25ClN2O7
• Molecular Mass: 452.8854
• Monoisotopic Mass: 452.13502883
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=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)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl)C
• InChI: InChI=1S/C21H25ClN2O7/c1-5-10(2)19(20(27)28)24-18(26)9-23-17(25)7-13-11(3)12-6-14(22)16(30-4)8-15(12)31-21(13)29/h6,8,10,19H,5,7,9H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t10-,19+/m1/s1
• InChIKey: QVDPMQVYJQGFDF-DGIBIBHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-{2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164261403
• PubChem CID: 1773479

CALCULATED PROPERTIES

• Acid pKa: 3.8737922
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.10830093
• LogD (pH = 7.4): -1.4876802
• Log P: 1.7392666
• Molar Refractivity: 111.4196 cm^3
• Polarizability: 43.456387 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds