(2S,3R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanoic acid

• ChemBase ID: 198803
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)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)ccc(c2C)OC)C
• InChI: InChI=1S/C20H25NO6/c1-6-10(2)17(19(23)24)21-16(22)9-14-11(3)13-7-8-15(26-5)12(4)18(13)27-20(14)25/h7-8,10,17H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t10-,17+/m1/s1
• InChIKey: UVVGZQXJIPLQFR-QGHHPUGFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254713
• PubChem CID: 1802779

CALCULATED PROPERTIES

• Acid pKa: 3.5407066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80141634
• LogD (pH = 7.4): -0.60889876
• Log P: 2.7539265
• Molar Refractivity: 98.8525 cm^3
• Polarizability: 38.32904 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds