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

• ChemBase ID: 206063
• 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)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C22H28N2O7/c1-11(2)9-16(21(28)29)24-19(27)10-23-18(26)8-6-15-12(3)14-5-7-17(25)13(4)20(14)31-22(15)30/h5,7,11,16,25H,6,8-10H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-/m0/s1
• InChIKey: JIYZDAQMUUEUEA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261973
• PubChem CID: 6851439

CALCULATED PROPERTIES

• Acid pKa: 3.98227
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.34205568
• LogD (pH = 7.4): -1.3603489
• Log P: 1.8693643
• Molar Refractivity: 111.8517 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