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

• ChemBase ID: 202886
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=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)CCc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C22H28N2O7/c1-5-11(2)19(21(28)29)24-18(27)10-23-17(26)9-7-15-12(3)14-6-8-16(25)13(4)20(14)31-22(15)30/h6,8,11,19,25H,5,7,9-10H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t11-,19+/m1/s1
• InChIKey: OXOCUKWQNNKTOD-WYRIXSBYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258796
• PubChem CID: 6351754

CALCULATED PROPERTIES

• Acid pKa: 3.978572
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.41645536
• LogD (pH = 7.4): -1.2844758
• Log P: 1.947318
• Molar Refractivity: 111.7747 cm^3
• Polarizability: 43.196632 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds