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

• ChemBase ID: 203461
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C21H26N2O7/c1-11(2)8-16(20(27)28)23-19(26)10-22-18(25)7-6-15-12(3)14-5-4-13(24)9-17(14)30-21(15)29/h4-5,9,11,16,24H,6-8,10H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t16-/m0/s1
• InChIKey: DSAZMYNVUKSJTB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259371
• PubChem CID: 6851232

CALCULATED PROPERTIES

• Acid pKa: 3.9822252
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.17282733
• LogD (pH = 7.4): -1.9645658
• Log P: 1.3559428
• Molar Refractivity: 106.8105 cm^3
• Polarizability: 41.43938 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