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

• ChemBase ID: 198408
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C21H27NO6/c1-11(2)10-16(20(24)25)22-18(23)9-7-15-12(3)14-6-8-17(27-5)13(4)19(14)28-21(15)26/h6,8,11,16H,7,9-10H2,1-5H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: CQNDWRCAXXGMFD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254318
• PubChem CID: 1802274

CALCULATED PROPERTIES

• Acid pKa: 3.6768837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2993789
• LogD (pH = 7.4): -0.19410728
• Log P: 3.1205416
• Molar Refractivity: 103.5305 cm^3
• Polarizability: 40.162132 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds