(2S,3S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylpentanoic acid

• ChemBase ID: 196552
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C)cc2)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-10(2)17(19(23)24)21-18(22)13(5)26-14-7-8-15-11(3)12(4)20(25)27-16(15)9-14/h7-10,13,17H,6H2,1-5H3,(H,21,22)(H,23,24)/t10-,13?,17-/m0/s1
• InChIKey: YSRBTLZFGKPIHV-WTMSMOLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252462
• PubChem CID: 16398800

CALCULATED PROPERTIES

• Acid pKa: 3.4941306
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1656091
• LogD (pH = 7.4): -0.21420531
• Log P: 3.162926
• Molar Refractivity: 98.1234 cm^3
• Polarizability: 38.400806 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds