(2S,3R)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanoic acid

• ChemBase ID: 205540
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-11(3)18(19(23)24)21-16(22)9-13-12(4)17-14(26-5)7-10(2)8-15(17)27-20(13)25/h7-8,11,18H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t11-,18+/m1/s1
• InChIKey: HLYQYHQAGQPREF-ZMZPIMSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164261450
• PubChem CID: 1773614

CALCULATED PROPERTIES

• Acid pKa: 3.3740737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.64157695
• LogD (pH = 7.4): -0.6553986
• Log P: 2.7539265
• Molar Refractivity: 98.8525 cm^3
• Polarizability: 38.329117 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