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

• ChemBase ID: 207643
• Molecular Formular: C18H20ClNO6
• Molecular Mass: 381.8075
• Monoisotopic Mass: 381.09791505
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)C
• InChI: InChI=1S/C18H20ClNO6/c1-4-8(2)16(17(23)24)20-15(22)6-11-9(3)10-5-12(19)13(21)7-14(10)26-18(11)25/h5,7-8,16,21H,4,6H2,1-3H3,(H,20,22)(H,23,24)/t8-,16+/m1/s1
• InChIKey: ZZUQVRYNXNEOCB-BCTVWOGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263553
• PubChem CID: 7093015

CALCULATED PROPERTIES

• Acid pKa: 3.419587
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.55425996
• LogD (pH = 7.4): -1.8659507
• Log P: 2.6986558
• Molar Refractivity: 94.1338 cm^3
• Polarizability: 36.615314 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds