(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 198784
• Molecular Formular: C22H29NO6S
• Molecular Mass: 435.53376
• Monoisotopic Mass: 435.17155865
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CCSC)C
• InChI: InChI=1S/C22H29NO6S/c1-5-6-7-15-12-19(24)29-20-13(2)18(9-8-16(15)20)28-14(3)21(25)23-17(22(26)27)10-11-30-4/h8-9,12,14,17H,5-7,10-11H2,1-4H3,(H,23,25)(H,26,27)/t14?,17-/m0/s1
• InChIKey: IGEMCFUXXCCYPI-JRZJBTRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164254694
• PubChem CID: 16399253

CALCULATED PROPERTIES

• Acid pKa: 3.5258744
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9670817
• LogD (pH = 7.4): 0.5663707
• Log P: 3.9338672
• Molar Refractivity: 116.1026 cm^3
• Polarizability: 45.060627 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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